4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline

C17H29ClN2 — CID 107870160

IUPAC4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline
SMILESCC(C)CCN(CCC(C)C)Cc1ccc(N)c(Cl)c1
InChIInChI=1S/C17H29ClN2/c1-13(2)7-9-20(10-8-14(3)4)12-15-5-6-17(19)16(18)11-15/h5-6,11,13-14H,7-10,12,19H2,1-4H3
InChIKeyNIEXLNXZJWUMJB-UHFFFAOYSA-N
MW296.89 g/mol
LogP4.82
Rot. Bonds8

About 4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline

4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline (PubChem CID 107870160) has the molecular formula C17H29ClN2 and a molecular weight of 296.89 g/mol. Its IUPAC name is 4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline.

Molecular Properties

Compound Name4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline
PubChem CID107870160
Molecular FormulaC17H29ClN2
Molecular Weight296.89 g/mol
Exact Mass296.20
IUPAC Name4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline
SMILESCC(C)CCN(CCC(C)C)Cc1ccc(N)c(Cl)c1
InChIInChI=1S/C17H29ClN2/c1-13(2)7-9-20(10-8-14(3)4)12-15-5-6-17(19)16(18)11-15/h5-6,11,13-14H,7-10,12,19H2,1-4H3
InChIKeyNIEXLNXZJWUMJB-UHFFFAOYSA-N
XLogP4.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.89
LogP ≤ 54.82
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

2-Chloro-p-toluidine
CID 12007
N-Alpha-(4-chlorophenyl)-N4,N4-dimethyltoluene-alpha,4-diamine
CID 292416
2-[(E)-1-(3-chlorophenyl)-4-(dimethylamino)but-1-enyl]aniline
CID 44382672
4-[(Dibutylamino)methyl]aniline
CID 1891813
4-[(4-chloroanilino)methyl]-N,N-diethylaniline
CID 834671
N-Alpha-(3-chloro-para-tolyl)-N4,N4-dimethyl-alpha,4-toluenediamine
CID 5130172
Phenethylamine, 3-chloro-4-piperidino-, hydrochloride
CID 3054966
Phenethylamine, 3-chloro-beta-methyl-4-piperidino-, dihydrochloride
CID 217332
4-[(Diethylamino)methyl]aniline
CID 236803
2-Chloro-N,N,4-trimethylbenzenamine
CID 4099980
2-(3-Chloro-4-piperidin-1-ylphenyl)propan-1-amine;hydrochloride
CID 69594914
[(2-Chloro-4-methylphenyl)sulfamoyl]dimethylamine
CID 35767306

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline?
The IUPAC name of 4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline (CID 107870160) is 4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline.
What is the SMILES notation for 4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline?
The canonical SMILES for 4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline is CC(C)CCN(CCC(C)C)Cc1ccc(N)c(Cl)c1.
What is the InChIKey of 4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline?
The InChIKey is NIEXLNXZJWUMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2/c1-13(2)7-9-20(10-8-14(3)4)12-15-5-6-17(19)16(18)11-15/h5-6,11,13-14H,7-10,12,19H2,1-4H3.
What are the key properties of 4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline?
4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline has a molecular weight of 296.89 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(3-methylbutyl)amino]methyl]-2-chloroaniline is sourced from PubChem (CID 107870160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).