3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide

C14H28ClNO2 — CID 55111093

IUPAC3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide
SMILESCCCCCCCN(CCCO)C(=O)C(C)CCl
InChIInChI=1S/C14H28ClNO2/c1-3-4-5-6-7-9-16(10-8-11-17)14(18)13(2)12-15/h13,17H,3-12H2,1-2H3
InChIKeyXQUBYRNSGVPDFE-UHFFFAOYSA-N
MW277.84 g/mol
LogP3.04
Rot. Bonds11

About 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide

3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide (PubChem CID 55111093) has the molecular formula C14H28ClNO2 and a molecular weight of 277.84 g/mol. Its IUPAC name is 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide
PubChem CID55111093
Molecular FormulaC14H28ClNO2
Molecular Weight277.84 g/mol
Exact Mass277.18
IUPAC Name3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide
SMILESCCCCCCCN(CCCO)C(=O)C(C)CCl
InChIInChI=1S/C14H28ClNO2/c1-3-4-5-6-7-9-16(10-8-11-17)14(18)13(2)12-15/h13,17H,3-12H2,1-2H3
InChIKeyXQUBYRNSGVPDFE-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.84
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-3-chloro-2-methylpropanamide
CID 62728082
3-(ethylamino)-N-hexyl-N-(2-hydroxyethyl)-2-methylpropanamide
CID 62852561
2-chloro-N,N-dihexylpropanamide
CID 533081
(2S)-2-amino-N-heptyl-N-(3-hydroxypropyl)-4-methylpentanamide
CID 61164222
2,2-dichloro-N,N-dihexylacetamide
CID 533320
5-amino-N,N-dihexyl-2-methylpentanamide
CID 104684478
2-amino-N,N-dihexylpropanamide
CID 54872127
3-chloro-N-[2-(dimethylamino)ethyl]-2-methyl-N-propylpropanamide
CID 62727054
4-amino-2-methyl-N,N-dipentylbutanamide
CID 80542996
N-ethyl-N-(3-hydroxypropyl)-2-methylbutanamide
CID 115771825
N,N-dibutyl-2-methylpentanamide
CID 2904869
N,N-bis(3-hydroxypropyl)icosanamide
CID 102118836

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide?
The IUPAC name of 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide (CID 55111093) is 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide.
What is the SMILES notation for 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide?
The canonical SMILES for 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide is CCCCCCCN(CCCO)C(=O)C(C)CCl.
What is the InChIKey of 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide?
The InChIKey is XQUBYRNSGVPDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28ClNO2/c1-3-4-5-6-7-9-16(10-8-11-17)14(18)13(2)12-15/h13,17H,3-12H2,1-2H3.
What are the key properties of 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide?
3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide has a molecular weight of 277.84 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropanamide is sourced from PubChem (CID 55111093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).