2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine

C13H19ClN2O2 — CID 70383059

IUPAC2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine
SMILESCCCCc1ccc(C(C)C(N)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-3-4-5-10-6-7-11(9(2)13(14)15)8-12(10)16(17)18/h6-9,13H,3-5,15H2,1-2H3
InChIKeyQUGIKVWQUHVFEH-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.56
Rot. Bonds6

About 2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine

2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine (PubChem CID 70383059) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine.

Molecular Properties

Compound Name2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine
PubChem CID70383059
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine
SMILESCCCCc1ccc(C(C)C(N)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-3-4-5-10-6-7-11(9(2)13(14)15)8-12(10)16(17)18/h6-9,13H,3-5,15H2,1-2H3
InChIKeyQUGIKVWQUHVFEH-UHFFFAOYSA-N
XLogP3.56
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one
CID 131320722
3-nitro-4-pentylbenzoyl chloride
CID 21484502
N-(4-butyl-3-nitrophenyl)acetamide
CID 71393805
2,4-dibutyl-1-nitrobenzene
CID 11207075
4-butyl-2-chloro-5-nitrophenol
CID 174519541
(1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride
CID 171206231
4-azido-1-butyl-2-nitrobenzene
CID 123790313
4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one
CID 82044523
3-nitro-4-pentylbenzoic acid
CID 70306199
1-(methoxymethyl)-2-nitro-4-propan-2-ylbenzene
CID 156841490
2-amino-N-(4-ethyl-3-nitrophenyl)hexanamide
CID 60854572

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine?
The IUPAC name of 2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine (CID 70383059) is 2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine.
What is the SMILES notation for 2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine?
The canonical SMILES for 2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine is CCCCc1ccc(C(C)C(N)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine?
The InChIKey is QUGIKVWQUHVFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-3-4-5-10-6-7-11(9(2)13(14)15)8-12(10)16(17)18/h6-9,13H,3-5,15H2,1-2H3.
What are the key properties of 2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine?
2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine has a molecular weight of 270.76 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine is sourced from PubChem (CID 70383059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).