N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide

C14H21ClN2O — CID 54893832

IUPACN-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O/c1-3-11(2)17-14(18)8-9-16-10-12-4-6-13(15)7-5-12/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyLLXCCNHBKCYFLK-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.73
Rot. Bonds7

About N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide

N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide (PubChem CID 54893832) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
PubChem CID54893832
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC NameN-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O/c1-3-11(2)17-14(18)8-9-16-10-12-4-6-13(15)7-5-12/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyLLXCCNHBKCYFLK-UHFFFAOYSA-N
XLogP2.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 54893410
N-butan-2-yl-3-[(4-propan-2-yloxyphenyl)methylamino]propanamide
CID 60956727
3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 83236196
4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid
CID 106699780
3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 66160355
N-butan-2-yl-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 60956837
N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide
CID 60957207
N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide
CID 79419396
N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
CID 60956610
N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide
CID 112554128
3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide
CID 54893334
3-[(5-bromo-2-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 103792629

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide?
The IUPAC name of N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide (CID 54893832) is N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide is CCC(C)NC(=O)CCNCc1ccc(Cl)cc1.
What is the InChIKey of N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide?
The InChIKey is LLXCCNHBKCYFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-3-11(2)17-14(18)8-9-16-10-12-4-6-13(15)7-5-12/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide?
N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide has a molecular weight of 268.79 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide is sourced from PubChem (CID 54893832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).