4-chloro-3-methoxy-N-pent-4-ynylaniline

C12H14ClNO — CID 107265988

IUPAC4-chloro-3-methoxy-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc(Cl)c(OC)c1
InChIInChI=1S/C12H14ClNO/c1-3-4-5-8-14-10-6-7-11(13)12(9-10)15-2/h1,6-7,9,14H,4-5,8H2,2H3
InChIKeyHNKJQWVCSOKFNI-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.17
Rot. Bonds5

About 4-chloro-3-methoxy-N-pent-4-ynylaniline

4-chloro-3-methoxy-N-pent-4-ynylaniline (PubChem CID 107265988) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 4-chloro-3-methoxy-N-pent-4-ynylaniline.

Molecular Properties

Compound Name4-chloro-3-methoxy-N-pent-4-ynylaniline
PubChem CID107265988
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name4-chloro-3-methoxy-N-pent-4-ynylaniline
SMILESC#CCCCNc1ccc(Cl)c(OC)c1
InChIInChI=1S/C12H14ClNO/c1-3-4-5-8-14-10-6-7-11(13)12(9-10)15-2/h1,6-7,9,14H,4-5,8H2,2H3
InChIKeyHNKJQWVCSOKFNI-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-chloro-3-methoxy-N-pent-4-ynylaniline 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-bromo-4-methoxy-N-pent-4-ynylaniline
CID 115872040
4-chloro-3-fluoro-N-pent-4-ynylaniline
CID 115872006
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
4-chloro-3-methoxy-N-(2-methylsulfanylethyl)aniline
CID 107621474
4-chloro-N-(2-cyclopropylethyl)-3-methoxyaniline
CID 107266013
2,4-dimethoxy-N-pent-4-ynylaniline
CID 115871890
3-bromo-4-methyl-N-pent-4-ynylaniline
CID 115871986
4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107621608
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
N-but-3-ynyl-2-chloro-5-methoxyaniline
CID 63655270
4-chloro-3-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107621318
3-chloro-N-heptyl-4-methoxyaniline
CID 43129175

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxy-N-pent-4-ynylaniline?
The IUPAC name of 4-chloro-3-methoxy-N-pent-4-ynylaniline (CID 107265988) is 4-chloro-3-methoxy-N-pent-4-ynylaniline.
What is the SMILES notation for 4-chloro-3-methoxy-N-pent-4-ynylaniline?
The canonical SMILES for 4-chloro-3-methoxy-N-pent-4-ynylaniline is C#CCCCNc1ccc(Cl)c(OC)c1.
What is the InChIKey of 4-chloro-3-methoxy-N-pent-4-ynylaniline?
The InChIKey is HNKJQWVCSOKFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-3-4-5-8-14-10-6-7-11(13)12(9-10)15-2/h1,6-7,9,14H,4-5,8H2,2H3.
What are the key properties of 4-chloro-3-methoxy-N-pent-4-ynylaniline?
4-chloro-3-methoxy-N-pent-4-ynylaniline has a molecular weight of 223.70 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxy-N-pent-4-ynylaniline is sourced from PubChem (CID 107265988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).