N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine

C22H35N — CID 163020780

IUPACN-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CC(CNC3CCCCC3)=CC(C)=C2C1
InChIInChI=1S/C22H35N/c1-16(2)19-10-11-22(4)14-18(12-17(3)21(22)13-19)15-23-20-8-6-5-7-9-20/h12,19-20,23H,1,5-11,13-15H2,2-4H3/t19-,22+/m1/s1
InChIKeyOVWBANAWDJXNHJ-KNQAVFIVSA-N
MW313.53 g/mol
LogP5.94
Rot. Bonds4

About N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine

N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine (PubChem CID 163020780) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine
PubChem CID163020780
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC NameN-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CC(CNC3CCCCC3)=CC(C)=C2C1
InChIInChI=1S/C22H35N/c1-16(2)19-10-11-22(4)14-18(12-17(3)21(22)13-19)15-23-20-8-6-5-7-9-20/h12,19-20,23H,1,5-11,13-15H2,2-4H3/t19-,22+/m1/s1
InChIKeyOVWBANAWDJXNHJ-KNQAVFIVSA-N
XLogP5.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine?
The IUPAC name of N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine (CID 163020780) is N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine?
The canonical SMILES for N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine is C=C(C)[C@@H]1CC[C@@]2(C)CC(CNC3CCCCC3)=CC(C)=C2C1.
What is the InChIKey of N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine?
The InChIKey is OVWBANAWDJXNHJ-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H35N/c1-16(2)19-10-11-22(4)14-18(12-17(3)21(22)13-19)15-23-20-8-6-5-7-9-20/h12,19-20,23H,1,5-11,13-15H2,2-4H3/t19-,22+/m1/s1.
What are the key properties of N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine?
N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine has a molecular weight of 313.53 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine is sourced from PubChem (CID 163020780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).