2-chloro-N,N-bis(3-methylbutyl)propanamide

C13H26ClNO — CID 60718201

IUPAC2-chloro-N,N-bis(3-methylbutyl)propanamide
SMILESCC(C)CCN(CCC(C)C)C(=O)C(C)Cl
InChIInChI=1S/C13H26ClNO/c1-10(2)6-8-15(9-7-11(3)4)13(16)12(5)14/h10-12H,6-9H2,1-5H3
InChIKeyHLPJBBSBZWIFTJ-UHFFFAOYSA-N
MW247.81 g/mol
LogP3.53
Rot. Bonds7

About 2-chloro-N,N-bis(3-methylbutyl)propanamide

2-chloro-N,N-bis(3-methylbutyl)propanamide (PubChem CID 60718201) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is 2-chloro-N,N-bis(3-methylbutyl)propanamide.

Molecular Properties

Compound Name2-chloro-N,N-bis(3-methylbutyl)propanamide
PubChem CID60718201
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC Name2-chloro-N,N-bis(3-methylbutyl)propanamide
SMILESCC(C)CCN(CCC(C)C)C(=O)C(C)Cl
InChIInChI=1S/C13H26ClNO/c1-10(2)6-8-15(9-7-11(3)4)13(16)12(5)14/h10-12H,6-9H2,1-5H3
InChIKeyHLPJBBSBZWIFTJ-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-N,N-bis(2-methylpropyl)propanamide
CID 92660582
(2S)-2-amino-N,N-bis(3-methylbutyl)propanamide
CID 61147605
2-chloro-N,N-dihexylpropanamide
CID 533081
2-methyl-3-(methylamino)-N,N-bis(3-methylbutyl)propanamide;hydrochloride
CID 119672602
2-chloro-N-(3-methylbutyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 4167041
2-chloro-N-(3-methylbutyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide
CID 3412435
4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993174
2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide
CID 4052949
2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide
CID 82102552
2-amino-N,N-bis(3-methylbutyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119955717
methyl 3-[2-chloropropanoyl(2-methoxyethyl)amino]propanoate
CID 115534206
N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide
CID 82104235

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(3-methylbutyl)propanamide?
The IUPAC name of 2-chloro-N,N-bis(3-methylbutyl)propanamide (CID 60718201) is 2-chloro-N,N-bis(3-methylbutyl)propanamide.
What is the SMILES notation for 2-chloro-N,N-bis(3-methylbutyl)propanamide?
The canonical SMILES for 2-chloro-N,N-bis(3-methylbutyl)propanamide is CC(C)CCN(CCC(C)C)C(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N,N-bis(3-methylbutyl)propanamide?
The InChIKey is HLPJBBSBZWIFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO/c1-10(2)6-8-15(9-7-11(3)4)13(16)12(5)14/h10-12H,6-9H2,1-5H3.
What are the key properties of 2-chloro-N,N-bis(3-methylbutyl)propanamide?
2-chloro-N,N-bis(3-methylbutyl)propanamide has a molecular weight of 247.81 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(3-methylbutyl)propanamide is sourced from PubChem (CID 60718201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).