2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine

C14H20ClNO2 — CID 79322613

IUPAC2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine
SMILESCCOc1c(Cl)cc(C=C(CC)CN)cc1OC
InChIInChI=1S/C14H20ClNO2/c1-4-10(9-16)6-11-7-12(15)14(18-5-2)13(8-11)17-3/h6-8H,4-5,9,16H2,1-3H3
InChIKeyVPPXYVMSDVOECX-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.50
Rot. Bonds6

About 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine (PubChem CID 79322613) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine
PubChem CID79322613
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine
SMILESCCOc1c(Cl)cc(C=C(CC)CN)cc1OC
InChIInChI=1S/C14H20ClNO2/c1-4-10(9-16)6-11-7-12(15)14(18-5-2)13(8-11)17-3/h6-8H,4-5,9,16H2,1-3H3
InChIKeyVPPXYVMSDVOECX-UHFFFAOYSA-N
XLogP3.50
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 22681917
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79344068
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]ethanol
CID 110840069
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine
CID 79347670
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine
CID 79340867
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9342423
ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060280

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine?
The IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine (CID 79322613) is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine is CCOc1c(Cl)cc(C=C(CC)CN)cc1OC.
What is the InChIKey of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine?
The InChIKey is VPPXYVMSDVOECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-4-10(9-16)6-11-7-12(15)14(18-5-2)13(8-11)17-3/h6-8H,4-5,9,16H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine?
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine has a molecular weight of 269.77 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine is sourced from PubChem (CID 79322613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).