2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline

C18H23ClN2 — CID 110447549

IUPAC2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline
SMILESCC(CCN)c1ccc(Cl)c(-c2ccccc2N(C)C)c1
InChIInChI=1S/C18H23ClN2/c1-13(10-11-20)14-8-9-17(19)16(12-14)15-6-4-5-7-18(15)21(2)3/h4-9,12-13H,10-11,20H2,1-3H3
InChIKeyGOKWNTAHPSOLKR-UHFFFAOYSA-N
MW302.85 g/mol
LogP4.53
Rot. Bonds5

About 2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline

2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline (PubChem CID 110447549) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline
PubChem CID110447549
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline
SMILESCC(CCN)c1ccc(Cl)c(-c2ccccc2N(C)C)c1
InChIInChI=1S/C18H23ClN2/c1-13(10-11-20)14-8-9-17(19)16(12-14)15-6-4-5-7-18(15)21(2)3/h4-9,12-13H,10-11,20H2,1-3H3
InChIKeyGOKWNTAHPSOLKR-UHFFFAOYSA-N
XLogP4.53
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-chloro-3-(2-chlorophenyl)phenyl]butan-1-amine
CID 82542679
3-[3-(2-chlorophenyl)phenyl]butan-1-amine
CID 82542690
3-(4-chloro-3-methylphenyl)butan-1-amine
CID 82398517
1-[4-chloro-3-(2-chlorophenyl)phenyl]ethanamine
CID 82541998
1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethanamine
CID 82541598
3-[4-chloro-3-(2-fluorophenyl)phenyl]butanoic acid
CID 82543264
2-(4-aminobutan-2-yl)-3-fluoro-N,N-dimethylaniline
CID 117300770
5-(4-aminobutan-2-yl)-N,N,2,3-tetramethylaniline
CID 117107326
3-[5-(2-chlorophenyl)thiophen-2-yl]butan-1-amine
CID 82542688
3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid
CID 82543323
3-(3-ethyl-4-methylphenyl)butan-1-amine
CID 117282743
3-amino-1-(3,4-dichlorophenyl)propan-1-ol;hydrochloride
CID 140626356

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline?
The IUPAC name of 2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline (CID 110447549) is 2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline.
What is the SMILES notation for 2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline?
The canonical SMILES for 2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline is CC(CCN)c1ccc(Cl)c(-c2ccccc2N(C)C)c1.
What is the InChIKey of 2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline?
The InChIKey is GOKWNTAHPSOLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-13(10-11-20)14-8-9-17(19)16(12-14)15-6-4-5-7-18(15)21(2)3/h4-9,12-13H,10-11,20H2,1-3H3.
What are the key properties of 2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline?
2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline has a molecular weight of 302.85 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminobutan-2-yl)-2-chlorophenyl]-N,N-dimethylaniline is sourced from PubChem (CID 110447549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).