2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline

C17H28ClN3 — CID 114860842

IUPAC2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
SMILESCCC(N)Cc1cc(Cl)ccc1N(C)CC1CCN(C)C1
InChIInChI=1S/C17H28ClN3/c1-4-16(19)10-14-9-15(18)5-6-17(14)21(3)12-13-7-8-20(2)11-13/h5-6,9,13,16H,4,7-8,10-12,19H2,1-3H3
InChIKeyWVWIETHWIYXJBN-UHFFFAOYSA-N
MW309.89 g/mol
LogP3.01
Rot. Bonds6

About 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline

2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline (PubChem CID 114860842) has the molecular formula C17H28ClN3 and a molecular weight of 309.89 g/mol. Its IUPAC name is 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
PubChem CID114860842
Molecular FormulaC17H28ClN3
Molecular Weight309.89 g/mol
Exact Mass309.20
IUPAC Name2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
SMILESCCC(N)Cc1cc(Cl)ccc1N(C)CC1CCN(C)C1
InChIInChI=1S/C17H28ClN3/c1-4-16(19)10-14-9-15(18)5-6-17(14)21(3)12-13-7-8-20(2)11-13/h5-6,9,13,16H,4,7-8,10-12,19H2,1-3H3
InChIKeyWVWIETHWIYXJBN-UHFFFAOYSA-N
XLogP3.01
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.89
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 114861923
2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114861239
2-(2-aminobutyl)-5-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 114861576
5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 114846672
5-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzonitrile
CID 63273515
4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline
CID 79582729
2-(2-aminopropyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 63793436
2-(2-aminopropyl)-4-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 114861570
2-(aminomethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 107926216
2-(2-aminobutyl)-4-chloro-N-methyl-N-pentan-3-ylaniline
CID 114860632
2-(2-aminoethyl)-4-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 63783264
4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 78936852

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline?
The IUPAC name of 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline (CID 114860842) is 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline.
What is the SMILES notation for 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline?
The canonical SMILES for 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline is CCC(N)Cc1cc(Cl)ccc1N(C)CC1CCN(C)C1.
What is the InChIKey of 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline?
The InChIKey is WVWIETHWIYXJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3/c1-4-16(19)10-14-9-15(18)5-6-17(14)21(3)12-13-7-8-20(2)11-13/h5-6,9,13,16H,4,7-8,10-12,19H2,1-3H3.
What are the key properties of 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline?
2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline has a molecular weight of 309.89 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline is sourced from PubChem (CID 114860842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).