3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide

C12H18BrNO — CID 130918142

IUPAC3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide
SMILESCC1CCCC(CCNC(=O)C#CBr)C1
InChIInChI=1S/C12H18BrNO/c1-10-3-2-4-11(9-10)6-8-14-12(15)5-7-13/h10-11H,2-4,6,8-9H2,1H3,(H,14,15)
InChIKeyVDVHYFVDAPYGSK-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.67
Rot. Bonds3

About 3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide

3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide (PubChem CID 130918142) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide
PubChem CID130918142
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide
SMILESCC1CCCC(CCNC(=O)C#CBr)C1
InChIInChI=1S/C12H18BrNO/c1-10-3-2-4-11(9-10)6-8-14-12(15)5-7-13/h10-11H,2-4,6,8-9H2,1H3,(H,14,15)
InChIKeyVDVHYFVDAPYGSK-UHFFFAOYSA-N
XLogP2.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-methyl-N-[2-(3-methylcyclohexyl)ethyl]propanamide
CID 103430075
(2R)-2-amino-N-[2-(3-methylcyclohexyl)ethyl]propanamide
CID 78966012
1-methoxy-3-[2-[(1S,3S)-3-methylcyclohexyl]ethyl]urea
CID 95628739
2-(methylamino)-N-[2-(3-methylcyclohexyl)ethyl]acetamide;hydrochloride
CID 119783122
2-cyano-2-methyl-N-[2-(3-methylcyclohexyl)ethyl]butanamide
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3-methyl-N-[2-(3-methylcyclohexyl)ethyl]piperidine-1-carboxamide
CID 115629689
(2S)-2-amino-3-methyl-N-[2-(3-methylcyclohexyl)ethyl]butanamide;hydrochloride
CID 119323315
2-(tert-butylamino)-N-[2-(3-methylcyclohexyl)ethyl]acetamide
CID 78966290
1-(4-hydroxy-2-methylpentyl)-3-[2-(3-methylcyclohexyl)ethyl]urea
CID 111455561
(2R,5S)-5-[2-(3-methylcyclohexyl)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102945305
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide
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3-bromo-4-methyl-N-[2-(3-methylcyclohexyl)ethyl]benzamide
CID 81471729

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide?
The IUPAC name of 3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide (CID 130918142) is 3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide is CC1CCCC(CCNC(=O)C#CBr)C1.
What is the InChIKey of 3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide?
The InChIKey is VDVHYFVDAPYGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-10-3-2-4-11(9-10)6-8-14-12(15)5-7-13/h10-11H,2-4,6,8-9H2,1H3,(H,14,15).
What are the key properties of 3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide?
3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide has a molecular weight of 272.19 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide is sourced from PubChem (CID 130918142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).