N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride

C13H21Cl2NO2 — CID 17292333

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1cc(Cl)c(OC)c(OC)c1.Cl
InChIInChI=1S/C13H20ClNO2.ClH/c1-5-9(2)15-8-10-6-11(14)13(17-4)12(7-10)16-3;/h6-7,9,15H,5,8H2,1-4H3;1H
InChIKeySMIVTQGXJIBKBF-UHFFFAOYSA-N
MW294.22 g/mol
LogP3.67
Rot. Bonds6

About N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride (PubChem CID 17292333) has the molecular formula C13H21Cl2NO2 and a molecular weight of 294.22 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride
PubChem CID17292333
Molecular FormulaC13H21Cl2NO2
Molecular Weight294.22 g/mol
Exact Mass293.09
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1cc(Cl)c(OC)c(OC)c1.Cl
InChIInChI=1S/C13H20ClNO2.ClH/c1-5-9(2)15-8-10-6-11(14)13(17-4)12(7-10)16-3;/h6-7,9,15H,5,8H2,1-4H3;1H
InChIKeySMIVTQGXJIBKBF-UHFFFAOYSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
(2R)-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 29187187
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211280
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533
(2R)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51995336
4-[3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butyl]phenol
CID 119122214
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291377
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904164
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
(2S)-1-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]propan-2-amine
CID 775205
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride (CID 17292333) is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride is CCC(C)NCc1cc(Cl)c(OC)c(OC)c1.Cl.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride?
The InChIKey is SMIVTQGXJIBKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2.ClH/c1-5-9(2)15-8-10-6-11(14)13(17-4)12(7-10)16-3;/h6-7,9,15H,5,8H2,1-4H3;1H.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride?
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride has a molecular weight of 294.22 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 17292333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).