N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine

C13H19BrN2O2 — CID 62117990

IUPACN-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine
SMILESCCCC(CC)NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O2/c1-3-5-11(4-2)15-9-10-6-7-12(14)13(8-10)16(17)18/h6-8,11,15H,3-5,9H2,1-2H3
InChIKeySPPWLBFSPPQJGL-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.03
Rot. Bonds7

About N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine

N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine (PubChem CID 62117990) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine
PubChem CID62117990
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine
SMILESCCCC(CC)NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O2/c1-3-5-11(4-2)15-9-10-6-7-12(14)13(8-10)16(17)18/h6-8,11,15H,3-5,9H2,1-2H3
InChIKeySPPWLBFSPPQJGL-UHFFFAOYSA-N
XLogP4.03
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.03
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

N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
N-[(4-bromo-3-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
CID 115660499
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
CID 60781907
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 43426714
(2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide
CID 100649732
N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655234
(2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol
CID 95567452

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine (CID 62117990) is N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine is CCCC(CC)NCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine?
The InChIKey is SPPWLBFSPPQJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-3-5-11(4-2)15-9-10-6-7-12(14)13(8-10)16(17)18/h6-8,11,15H,3-5,9H2,1-2H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine?
N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine has a molecular weight of 315.21 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine is sourced from PubChem (CID 62117990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).