N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride

C13H22ClN — CID 17291451

IUPACN-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride
SMILESCCc1ccc(CNC(C)CC)cc1.Cl
InChIInChI=1S/C13H21N.ClH/c1-4-11(3)14-10-13-8-6-12(5-2)7-9-13;/h6-9,11,14H,4-5,10H2,1-3H3;1H
InChIKeyRHLMAATYQNCGAA-UHFFFAOYSA-N
MW227.78 g/mol
LogP3.56
Rot. Bonds5

About N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride

N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride (PubChem CID 17291451) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride
PubChem CID17291451
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC NameN-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride
SMILESCCc1ccc(CNC(C)CC)cc1.Cl
InChIInChI=1S/C13H21N.ClH/c1-4-11(3)14-10-13-8-6-12(5-2)7-9-13;/h6-9,11,14H,4-5,10H2,1-3H3;1H
InChIKeyRHLMAATYQNCGAA-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-N-[[4-(2-methylpropyl)phenyl]methyl]butan-2-amine
CID 94682877
N-[(4-ethylphenyl)methyl]-4-methylpentan-2-amine
CID 21355581
N-[(4-propan-2-ylphenyl)methyl]butan-2-amine
CID 4723370
4-[[[(2R)-butan-2-yl]amino]methyl]-N,N-diethylaniline
CID 40649734
N-[(4-ethenylphenyl)methyl]butan-2-amine
CID 90317811
(2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 39245142
N-[(3,4-dichlorophenyl)methyl]butan-2-amine;hydrochloride
CID 17293997
3-N-[(4-ethylphenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 54963961
N-[(4-methylsulfonylphenyl)methyl]butan-2-amine
CID 61068227
(2S)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610490
(2R)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610492
N,N'-bis[(4-ethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine
CID 139633407

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride?
The IUPAC name of N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride (CID 17291451) is N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride?
The canonical SMILES for N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride is CCc1ccc(CNC(C)CC)cc1.Cl.
What is the InChIKey of N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride?
The InChIKey is RHLMAATYQNCGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.ClH/c1-4-11(3)14-10-13-8-6-12(5-2)7-9-13;/h6-9,11,14H,4-5,10H2,1-3H3;1H.
What are the key properties of N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride?
N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride has a molecular weight of 227.78 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 17291451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).