N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide

C13H19ClN2O — CID 165440683

IUPACN-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide
SMILESCC(N)c1cccc(CNC(=O)CCCCl)c1
InChIInChI=1S/C13H19ClN2O/c1-10(15)12-5-2-4-11(8-12)9-16-13(17)6-3-7-14/h2,4-5,8,10H,3,6-7,9,15H2,1H3,(H,16,17)
InChIKeyOZKYHUJUQAXKTQ-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.34
Rot. Bonds6

About N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide

N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide (PubChem CID 165440683) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide.

Molecular Properties

Compound NameN-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide
PubChem CID165440683
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC NameN-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide
SMILESCC(N)c1cccc(CNC(=O)CCCCl)c1
InChIInChI=1S/C13H19ClN2O/c1-10(15)12-5-2-4-11(8-12)9-16-13(17)6-3-7-14/h2,4-5,8,10H,3,6-7,9,15H2,1H3,(H,16,17)
InChIKeyOZKYHUJUQAXKTQ-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide
CID 107216596
4-chloro-N-[(3-chlorophenyl)methyl]butanamide
CID 17071148
N-[[3-(1-aminoethyl)phenyl]methyl]-2,2-dimethylpropanamide
CID 165439850
5-chloro-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872587
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide
CID 78953849
2-amino-N-[[3-(difluoromethyl)phenyl]methyl]acetamide
CID 175634041
N-[[3-(chloromethyl)phenyl]methyl]octanamide
CID 114302418
N-[3-[(3-chloropropanoylamino)methyl]phenyl]-2-methylpropanamide
CID 43347121
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
N-[(3-aminophenyl)methyl]-4-methylpentanamide
CID 62500233
2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide?
The IUPAC name of N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide (CID 165440683) is N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide.
What is the SMILES notation for N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide?
The canonical SMILES for N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide is CC(N)c1cccc(CNC(=O)CCCCl)c1.
What is the InChIKey of N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide?
The InChIKey is OZKYHUJUQAXKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-10(15)12-5-2-4-11(8-12)9-16-13(17)6-3-7-14/h2,4-5,8,10H,3,6-7,9,15H2,1H3,(H,16,17).
What are the key properties of N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide?
N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide has a molecular weight of 254.76 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-aminoethyl)phenyl]methyl]-4-chlorobutanamide is sourced from PubChem (CID 165440683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).