N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine

C14H19ClN2O2 — CID 61441186

IUPACN-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine
SMILESCCCCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C14H19ClN2O2/c1-2-3-8-16(12-5-6-12)10-11-4-7-13(15)14(9-11)17(18)19/h4,7,9,12H,2-3,5-6,8,10H2,1H3
InChIKeyYUKXHNYNIRKQRF-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.01
Rot. Bonds7

About N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine

N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine (PubChem CID 61441186) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine
PubChem CID61441186
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC NameN-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine
SMILESCCCCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C14H19ClN2O2/c1-2-3-8-16(12-5-6-12)10-11-4-7-13(15)14(9-11)17(18)19/h4,7,9,12H,2-3,5-6,8,10H2,1H3
InChIKeyYUKXHNYNIRKQRF-UHFFFAOYSA-N
XLogP4.01
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.01
H-Bond Donors ≤ 50
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

N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine
CID 78974069
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
CID 43350299
5-[[butyl(cyclopropyl)amino]methyl]-2-chloroaniline
CID 61440983
N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 120835447
N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 63481397
N-butyl-N-[(4-iodophenyl)methyl]cyclopropanamine
CID 65478565
N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 113335448
N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene
CID 107747447
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63207497
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
N-[(4-bromo-3-nitrophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
CID 115557701

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine?
The IUPAC name of N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine (CID 61441186) is N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine?
The canonical SMILES for N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine is CCCCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine?
The InChIKey is YUKXHNYNIRKQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-2-3-8-16(12-5-6-12)10-11-4-7-13(15)14(9-11)17(18)19/h4,7,9,12H,2-3,5-6,8,10H2,1H3.
What are the key properties of N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine?
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine has a molecular weight of 282.77 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine is sourced from PubChem (CID 61441186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).