N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide

C16H21N3O — CID 63753520

IUPACN-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide
SMILESCCCCN(CCN)C(=O)c1nccc2ccccc12
InChIInChI=1S/C16H21N3O/c1-2-3-11-19(12-9-17)16(20)15-14-7-5-4-6-13(14)8-10-18-15/h4-8,10H,2-3,9,11-12,17H2,1H3
InChIKeyHOCPLXSWIOAQKF-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.44
Rot. Bonds6

About N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide

N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide (PubChem CID 63753520) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide
PubChem CID63753520
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide
SMILESCCCCN(CCN)C(=O)c1nccc2ccccc12
InChIInChI=1S/C16H21N3O/c1-2-3-11-19(12-9-17)16(20)15-14-7-5-4-6-13(14)8-10-18-15/h4-8,10H,2-3,9,11-12,17H2,1H3
InChIKeyHOCPLXSWIOAQKF-UHFFFAOYSA-N
XLogP2.44
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminopropyl)-N-(2-methoxyethyl)isoquinoline-1-carboxamide
CID 63287507
N-ethyl-N-prop-2-ynylisoquinoline-1-carboxamide
CID 78918007
N-heptan-4-yl-N-methylisoquinoline-1-carboxamide
CID 138509693
3-amino-N-butyl-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 104741624
N-(1-hydroxypropan-2-yl)-N-methylisoquinoline-1-carboxamide
CID 113337599
N-(6-aminohexyl)isoquinoline-1-carboxamide
CID 107843824
N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide
CID 52822247
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)isoquinoline-1-carboxamide
CID 107482402
1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide
CID 62160551
isoquinolin-1-amine;pentan-1-amine
CID 68813613
N-(2-aminoethyl)-N-butyl-2-(2-fluorophenyl)acetamide
CID 63756056
N-(2-aminoethyl)-N-butyl-4-phenylbutanamide
CID 63754072

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide?
The IUPAC name of N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide (CID 63753520) is N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide is CCCCN(CCN)C(=O)c1nccc2ccccc12.
What is the InChIKey of N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide?
The InChIKey is HOCPLXSWIOAQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-3-11-19(12-9-17)16(20)15-14-7-5-4-6-13(14)8-10-18-15/h4-8,10H,2-3,9,11-12,17H2,1H3.
What are the key properties of N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide?
N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide is sourced from PubChem (CID 63753520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).