(3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine

C16H31N — CID 71228058

IUPAC(3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine
SMILESCC[C@@H](CC1CCC2CCCC[C@@H]2C1)C(C)N
InChIInChI=1S/C16H31N/c1-3-14(12(2)17)10-13-8-9-15-6-4-5-7-16(15)11-13/h12-16H,3-11,17H2,1-2H3/t12?,13?,14-,15?,16+/m0/s1
InChIKeyFARHLKGQCFJKOW-OLNDHWJISA-N
MW237.43 g/mol
LogP4.36
Rot. Bonds4

About (3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine

(3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine (PubChem CID 71228058) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is (3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine.

Molecular Properties

Compound Name(3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine
PubChem CID71228058
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC Name(3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine
SMILESCC[C@@H](CC1CCC2CCCC[C@@H]2C1)C(C)N
InChIInChI=1S/C16H31N/c1-3-14(12(2)17)10-13-8-9-15-6-4-5-7-16(15)11-13/h12-16H,3-11,17H2,1-2H3/t12?,13?,14-,15?,16+/m0/s1
InChIKeyFARHLKGQCFJKOW-OLNDHWJISA-N
XLogP4.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine?
The IUPAC name of (3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine (CID 71228058) is (3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine.
What is the SMILES notation for (3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine?
The canonical SMILES for (3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine is CC[C@@H](CC1CCC2CCCC[C@@H]2C1)C(C)N.
What is the InChIKey of (3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine?
The InChIKey is FARHLKGQCFJKOW-OLNDHWJISA-N. The full InChI is InChI=1S/C16H31N/c1-3-14(12(2)17)10-13-8-9-15-6-4-5-7-16(15)11-13/h12-16H,3-11,17H2,1-2H3/t12?,13?,14-,15?,16+/m0/s1.
What are the key properties of (3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine?
(3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine has a molecular weight of 237.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine is sourced from PubChem (CID 71228058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).