1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine

C13H20ClNO — CID 105007097

IUPAC1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine
SMILESCOc1cc(C(N)C(C)C(C)C)ccc1Cl
InChIInChI=1S/C13H20ClNO/c1-8(2)9(3)13(15)10-5-6-11(14)12(7-10)16-4/h5-9,13H,15H2,1-4H3
InChIKeyVFCKRKCKRPPUSQ-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.64
Rot. Bonds4

About 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine

1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine (PubChem CID 105007097) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine
PubChem CID105007097
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine
SMILESCOc1cc(C(N)C(C)C(C)C)ccc1Cl
InChIInChI=1S/C13H20ClNO/c1-8(2)9(3)13(15)10-5-6-11(14)12(7-10)16-4/h5-9,13H,15H2,1-4H3
InChIKeyVFCKRKCKRPPUSQ-UHFFFAOYSA-N
XLogP3.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine
CID 79698300
1-chloro-4-(difluoromethyl)-2-methoxybenzene
CID 84664383
(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171270141
(4-chloro-3-methoxyphenyl)-(4-propan-2-ylphenyl)methanamine
CID 79700112
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230706
(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264476
1-(4-chloro-3-methoxyphenyl)-2-methoxypentan-1-amine
CID 116718489
1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-ol
CID 79699849
(1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine
CID 55270647
(4-chloro-3-methoxyphenyl)-(3,5-dichlorophenyl)methanamine
CID 105007027
(4-chloro-3-methoxyphenyl)-(3,4-dimethylphenyl)methanamine
CID 105006817
(1R)-1-(4-chloro-3-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171211117

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine (CID 105007097) is 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine is COc1cc(C(N)C(C)C(C)C)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine?
The InChIKey is VFCKRKCKRPPUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-8(2)9(3)13(15)10-5-6-11(14)12(7-10)16-4/h5-9,13H,15H2,1-4H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine?
1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine is sourced from PubChem (CID 105007097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).