N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine

C20H33N3 — CID 97062042

IUPACN-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
SMILESCN1CCCN(CCCN[C@@H](Cc2ccccc2)C2CC2)CC1
InChIInChI=1S/C20H33N3/c1-22-12-6-14-23(16-15-22)13-5-11-21-20(19-9-10-19)17-18-7-3-2-4-8-18/h2-4,7-8,19-21H,5-6,9-17H2,1H3/t20-/m0/s1
InChIKeyNHSWTTFEGRSKGE-FQEVSTJZSA-N
MW315.50 g/mol
LogP2.62
Rot. Bonds8

About N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine

N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine (PubChem CID 97062042) has the molecular formula C20H33N3 and a molecular weight of 315.50 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
PubChem CID97062042
Molecular FormulaC20H33N3
Molecular Weight315.50 g/mol
Exact Mass315.27
IUPAC NameN-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
SMILESCN1CCCN(CCCN[C@@H](Cc2ccccc2)C2CC2)CC1
InChIInChI=1S/C20H33N3/c1-22-12-6-14-23(16-15-22)13-5-11-21-20(19-9-10-19)17-18-7-3-2-4-8-18/h2-4,7-8,19-21H,5-6,9-17H2,1H3/t20-/m0/s1
InChIKeyNHSWTTFEGRSKGE-FQEVSTJZSA-N
XLogP2.62
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine with MolForge

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Related Compounds

1-cyclopropyl-N-(2-methylsulfanylethyl)-2-phenylethanamine
CID 115706143
N-(1-cyclopropyl-2-phenylethyl)prop-2-yn-1-amine
CID 115706886
1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 109389699
trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine
CID 129446341
2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-phenylpropan-1-ol
CID 82889725
4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 110959943
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719510
N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]cyclopentanamine
CID 62569104
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724117
1-phenyl-N-(2-piperidin-1-ylethyl)propan-2-amine
CID 114993345
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948836

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine?
The IUPAC name of N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine (CID 97062042) is N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine.
What is the SMILES notation for N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine?
The canonical SMILES for N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine is CN1CCCN(CCCN[C@@H](Cc2ccccc2)C2CC2)CC1.
What is the InChIKey of N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine?
The InChIKey is NHSWTTFEGRSKGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H33N3/c1-22-12-6-14-23(16-15-22)13-5-11-21-20(19-9-10-19)17-18-7-3-2-4-8-18/h2-4,7-8,19-21H,5-6,9-17H2,1H3/t20-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine?
N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine has a molecular weight of 315.50 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine is sourced from PubChem (CID 97062042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).