3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine

C15H23BrN2O2 — CID 60999532

IUPAC3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine
SMILESCCCNC(C)C(CC)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H23BrN2O2/c1-4-8-17-11(3)12(5-2)9-13-6-7-14(18(19)20)10-15(13)16/h6-7,10-12,17H,4-5,8-9H2,1-3H3
InChIKeyQIMLJDSEDZJWTR-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.31
Rot. Bonds8

About 3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine

3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine (PubChem CID 60999532) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine
PubChem CID60999532
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine
SMILESCCCNC(C)C(CC)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H23BrN2O2/c1-4-8-17-11(3)12(5-2)9-13-6-7-14(18(19)20)10-15(13)16/h6-7,10-12,17H,4-5,8-9H2,1-3H3
InChIKeyQIMLJDSEDZJWTR-UHFFFAOYSA-N
XLogP4.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.31
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

3-(2-bromo-4-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 63197434
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine
CID 63354973
3-[(2-bromo-5-fluorophenyl)methyl]-N-propylpentan-2-amine
CID 63400302
1-(2-bromo-4-nitrophenyl)-2-methylpentan-3-one
CID 63548800
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
CID 63200211
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
CID 61130078
N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 55085491

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine (CID 60999532) is 3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine is CCCNC(C)C(CC)Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine?
The InChIKey is QIMLJDSEDZJWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-4-8-17-11(3)12(5-2)9-13-6-7-14(18(19)20)10-15(13)16/h6-7,10-12,17H,4-5,8-9H2,1-3H3.
What are the key properties of 3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine?
3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine has a molecular weight of 343.27 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine is sourced from PubChem (CID 60999532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).