4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide

C14H16ClNO2 — CID 102256606

IUPAC4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide
SMILESC#C[C@H](NC(=O)CCCCl)c1ccc(OC)cc1
InChIInChI=1S/C14H16ClNO2/c1-3-13(16-14(17)5-4-10-15)11-6-8-12(18-2)9-7-11/h1,6-9,13H,4-5,10H2,2H3,(H,16,17)/t13-/m0/s1
InChIKeyCOCJDEYCICMYPB-ZDUSSCGKSA-N
MW265.74 g/mol
LogP2.50
Rot. Bonds6

About 4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide

4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide (PubChem CID 102256606) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide
PubChem CID102256606
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide
SMILESC#C[C@H](NC(=O)CCCCl)c1ccc(OC)cc1
InChIInChI=1S/C14H16ClNO2/c1-3-13(16-14(17)5-4-10-15)11-6-8-12(18-2)9-7-11/h1,6-9,13H,4-5,10H2,2H3,(H,16,17)/t13-/m0/s1
InChIKeyCOCJDEYCICMYPB-ZDUSSCGKSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81371294
4-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81364090
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 81364091
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 3613637
N-[bis(4-methoxyphenyl)methyl]-2-chloroacetamide
CID 4962456
methyl (2R)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetate
CID 166416138
N-[2-(4-chlorobutanoylamino)ethyl]-4-methoxybenzamide
CID 108570637
3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
CID 45432084
4-amino-N-[1-(4-methoxyphenyl)propyl]butanamide
CID 43708620
5-chloro-N-[1-(4-propan-2-yloxyphenyl)ethyl]pentanamide
CID 43696732
N-butan-2-yl-4-(4-methoxyphenoxy)butanamide
CID 19175097
4-(4-methoxyphenoxy)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
CID 30390615

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide?
The IUPAC name of 4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide (CID 102256606) is 4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide is C#C[C@H](NC(=O)CCCCl)c1ccc(OC)cc1.
What is the InChIKey of 4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide?
The InChIKey is COCJDEYCICMYPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-3-13(16-14(17)5-4-10-15)11-6-8-12(18-2)9-7-11/h1,6-9,13H,4-5,10H2,2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide?
4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide has a molecular weight of 265.74 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-(4-methoxyphenyl)prop-2-ynyl]butanamide is sourced from PubChem (CID 102256606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).