1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol

C14H22ClNO3 — CID 115630589

IUPAC1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
SMILESCOc1ccc(CNCC(O)C(C)C)c(Cl)c1OC
InChIInChI=1S/C14H22ClNO3/c1-9(2)11(17)8-16-7-10-5-6-12(18-3)14(19-4)13(10)15/h5-6,9,11,16-17H,7-8H2,1-4H3
InChIKeyVNEHWOYRVAWTSQ-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.46
Rot. Bonds7

About 1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol

1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol (PubChem CID 115630589) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
PubChem CID115630589
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
SMILESCOc1ccc(CNCC(O)C(C)C)c(Cl)c1OC
InChIInChI=1S/C14H22ClNO3/c1-9(2)11(17)8-16-7-10-5-6-12(18-3)14(19-4)13(10)15/h5-6,9,11,16-17H,7-8H2,1-4H3
InChIKeyVNEHWOYRVAWTSQ-UHFFFAOYSA-N
XLogP2.46
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 119126653
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 119126501
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115617490
2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 4719122
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]propanamide
CID 63627273
3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857642
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63625363
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate
CID 83210615
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664419
1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine
CID 82710373

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol?
The IUPAC name of 1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol (CID 115630589) is 1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol?
The canonical SMILES for 1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol is COc1ccc(CNCC(O)C(C)C)c(Cl)c1OC.
What is the InChIKey of 1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol?
The InChIKey is VNEHWOYRVAWTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3/c1-9(2)11(17)8-16-7-10-5-6-12(18-3)14(19-4)13(10)15/h5-6,9,11,16-17H,7-8H2,1-4H3.
What are the key properties of 1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol?
1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol has a molecular weight of 287.79 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol is sourced from PubChem (CID 115630589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).