4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline

C18H31ClN2 — CID 81159811

IUPAC4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline
SMILESCCC(CC)N(CC(C)C)c1ccc(CC(C)N)cc1Cl
InChIInChI=1S/C18H31ClN2/c1-6-16(7-2)21(12-13(3)4)18-9-8-15(10-14(5)20)11-17(18)19/h8-9,11,13-14,16H,6-7,10,12,20H2,1-5H3
InChIKeyBBQNULGWIDXYIN-UHFFFAOYSA-N
MW310.91 g/mol
LogP4.88
Rot. Bonds8

About 4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline

4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline (PubChem CID 81159811) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is 4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline.

Molecular Properties

Compound Name4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline
PubChem CID81159811
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC Name4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline
SMILESCCC(CC)N(CC(C)C)c1ccc(CC(C)N)cc1Cl
InChIInChI=1S/C18H31ClN2/c1-6-16(7-2)21(12-13(3)4)18-9-8-15(10-14(5)20)11-17(18)19/h8-9,11,13-14,16H,6-7,10,12,20H2,1-5H3
InChIKeyBBQNULGWIDXYIN-UHFFFAOYSA-N
XLogP4.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.91
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-chloro-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]methanol
CID 81152681
4-(2-aminobutyl)-2-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 81165942
4-(2-aminopropyl)-2-chloro-N-ethyl-N-propan-2-ylaniline
CID 81165839
4-(2-aminopropyl)-N-butan-2-yl-N-butyl-2-chloroaniline
CID 81165870
4-(2-aminobutyl)-2-chloro-N-ethyl-N-propan-2-ylaniline
CID 81165840
4-(2-aminopropyl)-2-chloro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 81165921
4-(2-aminopropyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63816026
5-(2-aminopropyl)-N-(2-methylpropyl)-N-pentan-3-ylpyridin-2-amine
CID 80634906
N'-[4-(2-aminopropyl)-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 81165775
(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine
CID 130730966
1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine
CID 117324650
4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylbutyl)aniline
CID 81166065

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline?
The IUPAC name of 4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline (CID 81159811) is 4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline.
What is the SMILES notation for 4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline?
The canonical SMILES for 4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline is CCC(CC)N(CC(C)C)c1ccc(CC(C)N)cc1Cl.
What is the InChIKey of 4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline?
The InChIKey is BBQNULGWIDXYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-6-16(7-2)21(12-13(3)4)18-9-8-15(10-14(5)20)11-17(18)19/h8-9,11,13-14,16H,6-7,10,12,20H2,1-5H3.
What are the key properties of 4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline?
4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline has a molecular weight of 310.91 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline is sourced from PubChem (CID 81159811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).