N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine

C13H19BrN2O2 — CID 43222797

IUPACN-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O2/c1-2-3-4-5-8-15-10-11-6-7-12(14)13(9-11)16(17)18/h6-7,9,15H,2-5,8,10H2,1H3
InChIKeyCRMVEYXRJHATNI-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.03
Rot. Bonds8

About N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine

N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine (PubChem CID 43222797) 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-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
PubChem CID43222797
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O2/c1-2-3-4-5-8-15-10-11-6-7-12(14)13(9-11)16(17)18/h6-7,9,15H,2-5,8,10H2,1H3
InChIKeyCRMVEYXRJHATNI-UHFFFAOYSA-N
XLogP4.03
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081
N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 113243563
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine
CID 43223136
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
CID 43777311
1-bromo-4-(heptoxymethyl)-2-nitrobenzene
CID 113335357
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
CID 105401081
3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116397

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine (CID 43222797) is N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine is CCCCCCNCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine?
The InChIKey is CRMVEYXRJHATNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-2-3-4-5-8-15-10-11-6-7-12(14)13(9-11)16(17)18/h6-7,9,15H,2-5,8,10H2,1H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine?
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine has a molecular weight of 315.21 g/mol, XLogP of 4.03, 8 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-1-amine is sourced from PubChem (CID 43222797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).