3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide

C14H21ClN2O — CID 106816742

IUPAC3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide
SMILESCCCNC(=O)CCNCc1ccc(C)c(Cl)c1
InChIInChI=1S/C14H21ClN2O/c1-3-7-17-14(18)6-8-16-10-12-5-4-11(2)13(15)9-12/h4-5,9,16H,3,6-8,10H2,1-2H3,(H,17,18)
InChIKeyBGOFHQDWMFQFLV-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.65
Rot. Bonds7

About 3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide

3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide (PubChem CID 106816742) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide
PubChem CID106816742
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide
SMILESCCCNC(=O)CCNCc1ccc(C)c(Cl)c1
InChIInChI=1S/C14H21ClN2O/c1-3-7-17-14(18)6-8-16-10-12-5-4-11(2)13(15)9-12/h4-5,9,16H,3,6-8,10H2,1-2H3,(H,17,18)
InChIKeyBGOFHQDWMFQFLV-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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

3-[(3,4-dimethoxyphenyl)methylamino]-N-propylpropanamide
CID 61061288
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-propylpropanamide
CID 61059012
N-propyl-3-[(4-trimethylsilylphenyl)methylamino]propanamide
CID 103437737
3-[(1-methylpyrrol-3-yl)methylamino]-N-propylpropanamide
CID 66397923
3-[(3,4-dimethylphenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 112686545
3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 106817088
3-[2-chloro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62324371
N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine
CID 106833820
3-[(4-methylphenyl)methylamino]-N-pentylpropanamide
CID 109019959
2-[(3-chloro-4-methylphenyl)methylamino]ethyl carbamate
CID 106817060
N-propyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 61059305
N-[2-(4-chlorophenyl)ethyl]-3-[(4-methylphenyl)methylamino]propanamide
CID 109019936

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide?
The IUPAC name of 3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide (CID 106816742) is 3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide.
What is the SMILES notation for 3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide?
The canonical SMILES for 3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide is CCCNC(=O)CCNCc1ccc(C)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide?
The InChIKey is BGOFHQDWMFQFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-3-7-17-14(18)6-8-16-10-12-5-4-11(2)13(15)9-12/h4-5,9,16H,3,6-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide?
3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide has a molecular weight of 268.79 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide is sourced from PubChem (CID 106816742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).