N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine

C13H15BrN2O2 — CID 114381531

IUPACN-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN2O2/c1-3-5-12(4-2)15-9-10-6-7-11(14)8-13(10)16(17)18/h1,6-8,12,15H,4-5,9H2,2H3
InChIKeyCYHIXNOHUPZNDG-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.25
Rot. Bonds6

About N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine

N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine (PubChem CID 114381531) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine
PubChem CID114381531
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN2O2/c1-3-5-12(4-2)15-9-10-6-7-11(14)8-13(10)16(17)18/h1,6-8,12,15H,4-5,9H2,2H3
InChIKeyCYHIXNOHUPZNDG-UHFFFAOYSA-N
XLogP3.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.25
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol
CID 114381554
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364
4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol
CID 115654872
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol
CID 106156719
2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 114381198
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
CID 66222001
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine (CID 114381531) is N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine is C#CCC(CC)NCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine?
The InChIKey is CYHIXNOHUPZNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-5-12(4-2)15-9-10-6-7-11(14)8-13(10)16(17)18/h1,6-8,12,15H,4-5,9H2,2H3.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine?
N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine has a molecular weight of 311.18 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine is sourced from PubChem (CID 114381531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).