4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline

C15H23ClN2 — CID 78973855

IUPAC4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
SMILESCC(C)CCN(Cc1cc(N)ccc1Cl)C1CC1
InChIInChI=1S/C15H23ClN2/c1-11(2)7-8-18(14-4-5-14)10-12-9-13(17)3-6-15(12)16/h3,6,9,11,14H,4-5,7-8,10,17H2,1-2H3
InChIKeyAWDLGBZQXZSOAB-UHFFFAOYSA-N
MW266.82 g/mol
LogP3.93
Rot. Bonds6

About 4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline

4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline (PubChem CID 78973855) has the molecular formula C15H23ClN2 and a molecular weight of 266.82 g/mol. Its IUPAC name is 4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
PubChem CID78973855
Molecular FormulaC15H23ClN2
Molecular Weight266.82 g/mol
Exact Mass266.15
IUPAC Name4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
SMILESCC(C)CCN(Cc1cc(N)ccc1Cl)C1CC1
InChIInChI=1S/C15H23ClN2/c1-11(2)7-8-18(14-4-5-14)10-12-9-13(17)3-6-15(12)16/h3,6,9,11,14H,4-5,7-8,10,17H2,1-2H3
InChIKeyAWDLGBZQXZSOAB-UHFFFAOYSA-N
XLogP3.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.82
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[[cyclopropyl(methyl)amino]methyl]aniline
CID 43264518
4-chloro-3-[[cyclopentyl(ethyl)amino]methyl]aniline
CID 43540735
2-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 43460982
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine
CID 78973840
3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline
CID 78973865
N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N-(3-methylbutyl)cyclopropanamine
CID 79000673
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79965084
1-[(5-amino-2-chlorophenyl)methyl-methylamino]propan-2-ol
CID 62333630
N'-cyclopropyl-N'-[(2,5-dichlorophenyl)methyl]ethane-1,2-diamine
CID 66568165
N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine
CID 78974069
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile
CID 114481111

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline?
The IUPAC name of 4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline (CID 78973855) is 4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline.
What is the SMILES notation for 4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline?
The canonical SMILES for 4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline is CC(C)CCN(Cc1cc(N)ccc1Cl)C1CC1.
What is the InChIKey of 4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline?
The InChIKey is AWDLGBZQXZSOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2/c1-11(2)7-8-18(14-4-5-14)10-12-9-13(17)3-6-15(12)16/h3,6,9,11,14H,4-5,7-8,10,17H2,1-2H3.
What are the key properties of 4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline?
4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline has a molecular weight of 266.82 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline is sourced from PubChem (CID 78973855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).