1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine

C14H17BrN2O2 — CID 103859198

IUPAC1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(Br)cc1CNCC1(C2CC2)CC1
InChIInChI=1S/C14H17BrN2O2/c15-12-3-4-13(17(18)19)10(7-12)8-16-9-14(5-6-14)11-1-2-11/h3-4,7,11,16H,1-2,5-6,8-9H2
InChIKeyNKRLXRZGMJAHOS-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.64
Rot. Bonds6

About 1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine

1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine (PubChem CID 103859198) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine
PubChem CID103859198
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(Br)cc1CNCC1(C2CC2)CC1
InChIInChI=1S/C14H17BrN2O2/c15-12-3-4-13(17(18)19)10(7-12)8-16-9-14(5-6-14)11-1-2-11/h3-4,7,11,16H,1-2,5-6,8-9H2
InChIKeyNKRLXRZGMJAHOS-UHFFFAOYSA-N
XLogP3.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113340228
N-[(5-bromo-2-nitrophenyl)methyl]cyclopropanesulfonamide
CID 169221110
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103859129
[1-[[(5-chloro-2-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479404
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851041
1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 115989333
1-(5-bromo-2-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955009
N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114699069
N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine
CID 103933774
N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
CID 103859182

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine (CID 103859198) is 1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine is O=[N+]([O-])c1ccc(Br)cc1CNCC1(C2CC2)CC1.
What is the InChIKey of 1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine?
The InChIKey is NKRLXRZGMJAHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c15-12-3-4-13(17(18)19)10(7-12)8-16-9-14(5-6-14)11-1-2-11/h3-4,7,11,16H,1-2,5-6,8-9H2.
What are the key properties of 1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine?
1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine has a molecular weight of 325.21 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine is sourced from PubChem (CID 103859198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).