2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline

C16H25ClN2O — CID 114861239

IUPAC2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
SMILESCCC(N)Cc1cc(Cl)ccc1N(C)CC1CCCO1
InChIInChI=1S/C16H25ClN2O/c1-3-14(18)10-12-9-13(17)6-7-16(12)19(2)11-15-5-4-8-20-15/h6-7,9,14-15H,3-5,8,10-11,18H2,1-2H3
InChIKeyVECHZPUIFQHLIP-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.23
Rot. Bonds6

About 2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline

2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline (PubChem CID 114861239) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
PubChem CID114861239
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
SMILESCCC(N)Cc1cc(Cl)ccc1N(C)CC1CCCO1
InChIInChI=1S/C16H25ClN2O/c1-3-14(18)10-12-9-13(17)6-7-16(12)19(2)11-15-5-4-8-20-15/h6-7,9,14-15H,3-5,8,10-11,18H2,1-2H3
InChIKeyVECHZPUIFQHLIP-UHFFFAOYSA-N
XLogP3.23
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminobutyl)-5-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114861241
4-chloro-2-(ethylaminomethyl)-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114848960
4-(2-aminobutyl)-N,2-dimethyl-N-(oxolan-2-ylmethyl)aniline
CID 63817565
4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114848952
2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 114861923
4-chloro-N-methyl-2-(methylaminomethyl)-N-(oxan-2-ylmethyl)aniline
CID 114848966
2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 114860842
2-(2-aminobutyl)-5-chloro-N-(cyclohexylmethyl)-N-methylaniline
CID 114861576
2-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 63817012
5-chloro-2-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114848953
4-(2-aminopropyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63817737
2-(2-aminobutyl)-4-chloro-N-methyl-N-pentan-3-ylaniline
CID 114860632

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline (CID 114861239) is 2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline is CCC(N)Cc1cc(Cl)ccc1N(C)CC1CCCO1.
What is the InChIKey of 2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is VECHZPUIFQHLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-3-14(18)10-12-9-13(17)6-7-16(12)19(2)11-15-5-4-8-20-15/h6-7,9,14-15H,3-5,8,10-11,18H2,1-2H3.
What are the key properties of 2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline?
2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 296.84 g/mol, XLogP of 3.23, 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-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 114861239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).