2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine

C16H24ClNO — CID 79339633

IUPAC2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine
SMILESCOc1ccc(C=C(CNC(C)C)C(C)C)cc1Cl
InChIInChI=1S/C16H24ClNO/c1-11(2)14(10-18-12(3)4)8-13-6-7-16(19-5)15(17)9-13/h6-9,11-12,18H,10H2,1-5H3
InChIKeyQQPNGXFVWQMAIM-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.39
Rot. Bonds6

About 2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine

2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine (PubChem CID 79339633) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine
PubChem CID79339633
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine
SMILESCOc1ccc(C=C(CNC(C)C)C(C)C)cc1Cl
InChIInChI=1S/C16H24ClNO/c1-11(2)14(10-18-12(3)4)8-13-6-7-16(19-5)15(17)9-13/h6-9,11-12,18H,10H2,1-5H3
InChIKeyQQPNGXFVWQMAIM-UHFFFAOYSA-N
XLogP4.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methylbutyl]cyclopropanamine
CID 79339736
2-[(4-chlorophenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine
CID 79338727
2-[[4-(methoxymethyl)phenyl]methylidene]-3-methyl-N-propan-2-ylbutan-1-amine
CID 79338904
(E)-4-(3-chloro-4-methoxyphenyl)-N-ethylbut-3-en-2-amine
CID 103092349
3-(3-chloro-4-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334564
3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340521
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79341026
(Z)-3-(3-chloro-4-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 131431095
2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79342914
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-N-ethyl-3-methylbutan-1-amine
CID 79339699
2-[(3-fluoro-4-methoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine
CID 79330355
2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile
CID 79341030

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine (CID 79339633) is 2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine is COc1ccc(C=C(CNC(C)C)C(C)C)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine?
The InChIKey is QQPNGXFVWQMAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-11(2)14(10-18-12(3)4)8-13-6-7-16(19-5)15(17)9-13/h6-9,11-12,18H,10H2,1-5H3.
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine?
2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine has a molecular weight of 281.83 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 79339633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).