2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide

C16H27N3O — CID 60922998

IUPAC2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(C)Cc1ccccc1CN
InChIInChI=1S/C16H27N3O/c1-4-5-10-18-16(20)13(2)19(3)12-15-9-7-6-8-14(15)11-17/h6-9,13H,4-5,10-12,17H2,1-3H3,(H,18,20)
InChIKeyOVWKOGLTMVZDEA-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.88
Rot. Bonds8

About 2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide

2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide (PubChem CID 60922998) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide
PubChem CID60922998
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(C)Cc1ccccc1CN
InChIInChI=1S/C16H27N3O/c1-4-5-10-18-16(20)13(2)19(3)12-15-9-7-6-8-14(15)11-17/h6-9,13H,4-5,10-12,17H2,1-3H3,(H,18,20)
InChIKeyOVWKOGLTMVZDEA-UHFFFAOYSA-N
XLogP1.88
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-pentylpropanamide
CID 60922852
2-[(4-aminophenyl)methyl-methylamino]-N-propylpropanamide
CID 43383798
3-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-propan-2-ylpropanamide
CID 62624662
N-[2-(aminomethyl)phenyl]-2-[benzyl(methyl)amino]propanamide
CID 18070950
2-[methyl-[(2-methylphenyl)methyl]amino]propanehydrazide
CID 63585176
N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132702900
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
2-[[3-(aminomethyl)phenyl]methyl-methylamino]-N-(3-methoxypropyl)propanamide
CID 43248778
1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111152153
3-butyl-1-methyl-1-(1-phenylethyl)urea
CID 102439407
2-[[2-(aminomethyl)phenyl]methyl-butylamino]acetamide
CID 55002605
2-[(2-aminophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)propanamide
CID 43458642

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide?
The IUPAC name of 2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide (CID 60922998) is 2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide is CCCCNC(=O)C(C)N(C)Cc1ccccc1CN.
What is the InChIKey of 2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide?
The InChIKey is OVWKOGLTMVZDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-5-10-18-16(20)13(2)19(3)12-15-9-7-6-8-14(15)11-17/h6-9,13H,4-5,10-12,17H2,1-3H3,(H,18,20).
What are the key properties of 2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide?
2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide has a molecular weight of 277.41 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)phenyl]methyl-methylamino]-N-butylpropanamide is sourced from PubChem (CID 60922998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).