N,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine

C53H66N4O6 — CID 157397339

IUPACN,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine
SMILESCN(C)C[C@H]1CC1c1ccccc1.NC(=O)N(O)CC1CC1c1ccccc1.O=C(O)C1CC1c1ccccc1.OCC1CC1c1ccccc1.ONC[C@H]1CC1c1ccccc1
InChIInChI=1S/C12H17N.C11H14N2O2.C10H13NO.C10H10O2.C10H12O/c1-13(2)9-11-8-12(11)10-6-4-3-5-7-10;12-11(14)13(15)7-9-6-10(9)8-4-2-1-3-5-8;12-11-7-9-6-10(9)8-4-2-1-3-5-8;11-10(12)9-6-8(9)7-4-2-1-3-5-7;11-7-9-6-10(9)8-4-2-1-3-5-8/h3-7,11-12H,8-9H2,1-2H3;1-5,9-10,15H,6-7H2,(H2,12,14);1-5,9-12H,6-7H2;1-5,8-9H,6H2,(H,11,12);1-5,9-11H,6-7H2/t11-,12?;;9-,10?;;/m1.1../s1
InChIKeyBMSNTLAAMUQFGL-VJGMDBQJSA-N
MW855.13 g/mol
LogP9.34
Rot. Bonds13

About N,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine

N,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine (PubChem CID 157397339) has the molecular formula C53H66N4O6 and a molecular weight of 855.13 g/mol. Its IUPAC name is N,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine
PubChem CID157397339
Molecular FormulaC53H66N4O6
Molecular Weight855.13 g/mol
Exact Mass854.50
IUPAC NameN,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine
SMILESCN(C)C[C@H]1CC1c1ccccc1.NC(=O)N(O)CC1CC1c1ccccc1.O=C(O)C1CC1c1ccccc1.OCC1CC1c1ccccc1.ONC[C@H]1CC1c1ccccc1
InChIInChI=1S/C12H17N.C11H14N2O2.C10H13NO.C10H10O2.C10H12O/c1-13(2)9-11-8-12(11)10-6-4-3-5-7-10;12-11(14)13(15)7-9-6-10(9)8-4-2-1-3-5-8;12-11-7-9-6-10(9)8-4-2-1-3-5-8;11-10(12)9-6-8(9)7-4-2-1-3-5-7;11-7-9-6-10(9)8-4-2-1-3-5-8/h3-7,11-12H,8-9H2,1-2H3;1-5,9-10,15H,6-7H2,(H2,12,14);1-5,9-12H,6-7H2;1-5,8-9H,6H2,(H,11,12);1-5,9-11H,6-7H2/t11-,12?;;9-,10?;;/m1.1../s1
InChIKeyBMSNTLAAMUQFGL-VJGMDBQJSA-N
XLogP9.34
TPSA159.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.13
LogP ≤ 59.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine?
The IUPAC name of N,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine (CID 157397339) is N,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine.
What is the SMILES notation for N,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine?
The canonical SMILES for N,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine is CN(C)C[C@H]1CC1c1ccccc1.NC(=O)N(O)CC1CC1c1ccccc1.O=C(O)C1CC1c1ccccc1.OCC1CC1c1ccccc1.ONC[C@H]1CC1c1ccccc1.
What is the InChIKey of N,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine?
The InChIKey is BMSNTLAAMUQFGL-VJGMDBQJSA-N. The full InChI is InChI=1S/C12H17N.C11H14N2O2.C10H13NO.C10H10O2.C10H12O/c1-13(2)9-11-8-12(11)10-6-4-3-5-7-10;12-11(14)13(15)7-9-6-10(9)8-4-2-1-3-5-8;12-11-7-9-6-10(9)8-4-2-1-3-5-8;11-10(12)9-6-8(9)7-4-2-1-3-5-7;11-7-9-6-10(9)8-4-2-1-3-5-8/h3-7,11-12H,8-9H2,1-2H3;1-5,9-10,15H,6-7H2,(H2,12,14);1-5,9-12H,6-7H2;1-5,8-9H,6H2,(H,11,12);1-5,9-11H,6-7H2/t11-,12?;;9-,10?;;/m1.1../s1.
What are the key properties of N,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine?
N,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine has a molecular weight of 855.13 g/mol, XLogP of 9.34, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(1S)-2-phenylcyclopropyl]methanamine;1-hydroxy-1-[(2-phenylcyclopropyl)methyl]urea;2-phenylcyclopropane-1-carboxylic acid;(2-phenylcyclopropyl)methanol;N-[[(1S)-2-phenylcyclopropyl]methyl]hydroxylamine is sourced from PubChem (CID 157397339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).