N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine

C13H15BrN2O2 — CID 114202039

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
SMILESC#CC(NCc1ccc(Br)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H15BrN2O2/c1-4-12(9(2)3)15-8-10-5-6-11(14)7-13(10)16(17)18/h1,5-7,9,12,15H,8H2,2-3H3
InChIKeyITJXBKFQHLUFHH-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.10
Rot. Bonds5

About N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine

N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine (PubChem CID 114202039) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
PubChem CID114202039
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
SMILESC#CC(NCc1ccc(Br)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H15BrN2O2/c1-4-12(9(2)3)15-8-10-5-6-11(14)7-13(10)16(17)18/h1,5-7,9,12,15H,8H2,2-3H3
InChIKeyITJXBKFQHLUFHH-UHFFFAOYSA-N
XLogP3.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.10
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]-4-methylpentan-1-ol
CID 106348727
2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 114381496
N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine
CID 114381531
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol
CID 114381554
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine (CID 114202039) is N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine is C#CC(NCc1ccc(Br)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine?
The InChIKey is ITJXBKFQHLUFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-4-12(9(2)3)15-8-10-5-6-11(14)7-13(10)16(17)18/h1,5-7,9,12,15H,8H2,2-3H3.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine?
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine has a molecular weight of 311.18 g/mol, XLogP of 3.10, 5 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]-4-methylpent-1-yn-3-amine is sourced from PubChem (CID 114202039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).