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

C17H28ClN3 — CID 114861923

IUPAC2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCCC(N)Cc1cc(Cl)ccc1N(C)CC1CCCN1C
InChIInChI=1S/C17H28ClN3/c1-4-15(19)11-13-10-14(18)7-8-17(13)21(3)12-16-6-5-9-20(16)2/h7-8,10,15-16H,4-6,9,11-12,19H2,1-3H3
InChIKeyHPNASFMEIWSVMF-UHFFFAOYSA-N
MW309.89 g/mol
LogP3.15
Rot. Bonds6

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

2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline (PubChem CID 114861923) 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-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
PubChem CID114861923
Molecular FormulaC17H28ClN3
Molecular Weight309.89 g/mol
Exact Mass309.20
IUPAC Name2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCCC(N)Cc1cc(Cl)ccc1N(C)CC1CCCN1C
InChIInChI=1S/C17H28ClN3/c1-4-15(19)11-13-10-14(18)7-8-17(13)21(3)12-16-6-5-9-20(16)2/h7-8,10,15-16H,4-6,9,11-12,19H2,1-3H3
InChIKeyHPNASFMEIWSVMF-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminobutyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79318453
2-(2-aminoethyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 114861920
2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 114860842
4-(2-aminobutyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79312079
2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114861239
2-(aminomethyl)-4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 79304544
2-(2-aminobutyl)-5-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 114861576
2-(2-aminoethyl)-4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 114861930
2-(aminomethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 107926272
2-(2-aminobutyl)-4-chloro-N-methyl-N-pentan-3-ylaniline
CID 114860632
2-(2-aminobutyl)-5-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114861241
2-(2-aminopropyl)-4-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 114861570

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The IUPAC name of 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline (CID 114861923) is 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline.
What is the SMILES notation for 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The canonical SMILES for 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline is CCC(N)Cc1cc(Cl)ccc1N(C)CC1CCCN1C.
What is the InChIKey of 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The InChIKey is HPNASFMEIWSVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3/c1-4-15(19)11-13-10-14(18)7-8-17(13)21(3)12-16-6-5-9-20(16)2/h7-8,10,15-16H,4-6,9,11-12,19H2,1-3H3.
What are the key properties of 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline has a molecular weight of 309.89 g/mol, XLogP of 3.15, 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-2-yl)methyl]aniline is sourced from PubChem (CID 114861923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).