N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide

C15H18ClNO2 — CID 62914499

IUPACN-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cc(C#CCCO)ccc1Cl
InChIInChI=1S/C15H18ClNO2/c1-11(2)9-15(19)17-14-10-12(5-3-4-8-18)6-7-13(14)16/h6-7,10-11,18H,4,8-9H2,1-2H3,(H,17,19)
InChIKeyVQQLHXGQYJIICV-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.06
Rot. Bonds4

About N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide

N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide (PubChem CID 62914499) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide
PubChem CID62914499
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC NameN-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cc(C#CCCO)ccc1Cl
InChIInChI=1S/C15H18ClNO2/c1-11(2)9-15(19)17-14-10-12(5-3-4-8-18)6-7-13(14)16/h6-7,10-11,18H,4,8-9H2,1-2H3,(H,17,19)
InChIKeyVQQLHXGQYJIICV-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 62915604
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-cyclopropylacetamide
CID 62915790
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-4-methylpentanamide
CID 55131668
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
CID 115348490
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]pyridine-2-carboxamide
CID 62914335
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]furan-3-carboxamide
CID 62914509
2-chloro-N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]furan-3-carboxamide
CID 106688723
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 62914325
4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114811918
methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 62915792
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949550
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520944

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide?
The IUPAC name of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide (CID 62914499) is N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide?
The canonical SMILES for N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cc(C#CCCO)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide?
The InChIKey is VQQLHXGQYJIICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-11(2)9-15(19)17-14-10-12(5-3-4-8-18)6-7-13(14)16/h6-7,10-11,18H,4,8-9H2,1-2H3,(H,17,19).
What are the key properties of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide?
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide has a molecular weight of 279.77 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 62914499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).