N-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine

C17H23N — CID 123735693

IUPACN-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine
SMILESC1=C2C(CCC1)CCCC2NCc1ccccc1
InChIInChI=1S/C17H23N/c1-2-7-14(8-3-1)13-18-17-12-6-10-15-9-4-5-11-16(15)17/h1-3,7-8,11,15,17-18H,4-6,9-10,12-13H2
InChIKeyYWWJVMCNTHUDLJ-UHFFFAOYSA-N
MW241.38 g/mol
LogP4.06
Rot. Bonds3

About N-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine

N-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine (PubChem CID 123735693) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is N-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine
PubChem CID123735693
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC NameN-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine
SMILESC1=C2C(CCC1)CCCC2NCc1ccccc1
InChIInChI=1S/C17H23N/c1-2-7-14(8-3-1)13-18-17-12-6-10-15-9-4-5-11-16(15)17/h1-3,7-8,11,15,17-18H,4-6,9-10,12-13H2
InChIKeyYWWJVMCNTHUDLJ-UHFFFAOYSA-N
XLogP4.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(3S)-3-(benzylamino)azepan-2-one
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N-benzyl-N'-cyclobutylethane-1,2-diamine
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(1R)-2-(benzylamino)cyclohexan-1-ol
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(1R)-1-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 100929671

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine?
The IUPAC name of N-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine (CID 123735693) is N-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine.
What is the SMILES notation for N-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine?
The canonical SMILES for N-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine is C1=C2C(CCC1)CCCC2NCc1ccccc1.
What is the InChIKey of N-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine?
The InChIKey is YWWJVMCNTHUDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-2-7-14(8-3-1)13-18-17-12-6-10-15-9-4-5-11-16(15)17/h1-3,7-8,11,15,17-18H,4-6,9-10,12-13H2.
What are the key properties of N-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine?
N-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine has a molecular weight of 241.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-amine is sourced from PubChem (CID 123735693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).