N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide

C21H28N2O — CID 120649780

IUPACN-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide
SMILESCc1ccccc1C(C)CC(=O)N(CCCN)Cc1ccccc1
InChIInChI=1S/C21H28N2O/c1-17-9-6-7-12-20(17)18(2)15-21(24)23(14-8-13-22)16-19-10-4-3-5-11-19/h3-7,9-12,18H,8,13-16,22H2,1-2H3
InChIKeyWVNXPVIHGIEUHV-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.87
Rot. Bonds8

About N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide

N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide (PubChem CID 120649780) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide
PubChem CID120649780
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC NameN-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide
SMILESCc1ccccc1C(C)CC(=O)N(CCCN)Cc1ccccc1
InChIInChI=1S/C21H28N2O/c1-17-9-6-7-12-20(17)18(2)15-21(24)23(14-8-13-22)16-19-10-4-3-5-11-19/h3-7,9-12,18H,8,13-16,22H2,1-2H3
InChIKeyWVNXPVIHGIEUHV-UHFFFAOYSA-N
XLogP3.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-aminopropyl)-N-benzyl-2-methylsulfanylacetamide
CID 107366128
N-(3-aminopropyl)-N-benzyl-2,3-dimethylbutanamide
CID 107365679
N-(3-aminopropyl)-N-benzyl-2-(carbamoylamino)propanamide
CID 120649030
1-(3-aminopropyl)-1-benzyl-3,3-dimethylurea
CID 107366332
N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide
CID 107366137
N-(3-aminopropyl)-N-benzyl-2-tert-butylsulfanylacetamide
CID 107365756
N-(3-aminopropyl)-N-benzylhexanamide
CID 107366146
N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 120649371
2-[2-[3-aminopropyl(benzyl)amino]-2-oxoethyl]sulfanylacetamide
CID 120649057
N-(3-aminopropyl)-N-benzyl-4-methylbenzamide
CID 107365954
N-(3-aminopropyl)-N-benzyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 120648333
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
CID 100939572

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide (CID 120649780) is N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide is Cc1ccccc1C(C)CC(=O)N(CCCN)Cc1ccccc1.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide?
The InChIKey is WVNXPVIHGIEUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-17-9-6-7-12-20(17)18(2)15-21(24)23(14-8-13-22)16-19-10-4-3-5-11-19/h3-7,9-12,18H,8,13-16,22H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide?
N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide has a molecular weight of 324.47 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide is sourced from PubChem (CID 120649780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).