N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine

C17H34N2 — CID 63502695

IUPACN-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCN1CCC2CCCCC2C1
InChIInChI=1S/C17H34N2/c1-15(2)6-5-10-18-11-13-19-12-9-16-7-3-4-8-17(16)14-19/h15-18H,3-14H2,1-2H3
InChIKeyPEOUCBJDQNAUBE-UHFFFAOYSA-N
MW266.47 g/mol
LogP3.52
Rot. Bonds7

About N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine

N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine (PubChem CID 63502695) has the molecular formula C17H34N2 and a molecular weight of 266.47 g/mol. Its IUPAC name is N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine
PubChem CID63502695
Molecular FormulaC17H34N2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC NameN-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCN1CCC2CCCCC2C1
InChIInChI=1S/C17H34N2/c1-15(2)6-5-10-18-11-13-19-12-9-16-7-3-4-8-17(16)14-19/h15-18H,3-14H2,1-2H3
InChIKeyPEOUCBJDQNAUBE-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine
CID 55089962
N,N-dimethyl-1-[2-(4-methylpentylamino)ethyl]pyrrolidin-3-amine
CID 63167526
N-[2-(azepan-1-yl)ethyl]-4-methylpentan-1-amine
CID 62575903
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 55024318
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine
CID 60841189
3-methyl-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]butan-1-amine
CID 81205529
N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-4-methylpentan-1-amine
CID 62556377
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
4-methyl-N-(2-morpholin-4-ylethyl)pentan-1-amine
CID 61044634
2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 58878293
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pentan-1-amine
CID 62434416
N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-methylpentan-1-amine
CID 62575588

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine?
The IUPAC name of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine (CID 63502695) is N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine is CC(C)CCCNCCN1CCC2CCCCC2C1.
What is the InChIKey of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine?
The InChIKey is PEOUCBJDQNAUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2/c1-15(2)6-5-10-18-11-13-19-12-9-16-7-3-4-8-17(16)14-19/h15-18H,3-14H2,1-2H3.
What are the key properties of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine?
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine has a molecular weight of 266.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine is sourced from PubChem (CID 63502695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).