(1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine

C16H24N2 — CID 103276963

IUPAC(1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine
SMILESCC1=CC(C)CC(CN[C@@H](C)c2ccncc2)C1
InChIInChI=1S/C16H24N2/c1-12-8-13(2)10-15(9-12)11-18-14(3)16-4-6-17-7-5-16/h4-8,12,14-15,18H,9-11H2,1-3H3/t12?,14-,15?/m0/s1
InChIKeyRQCASTZVNKJKFH-BLZCZZARSA-N
MW244.38 g/mol
LogP3.72
Rot. Bonds4

About (1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine

(1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine (PubChem CID 103276963) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine
PubChem CID103276963
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine
SMILESCC1=CC(C)CC(CN[C@@H](C)c2ccncc2)C1
InChIInChI=1S/C16H24N2/c1-12-8-13(2)10-15(9-12)11-18-14(3)16-4-6-17-7-5-16/h4-8,12,14-15,18H,9-11H2,1-3H3/t12?,14-,15?/m0/s1
InChIKeyRQCASTZVNKJKFH-BLZCZZARSA-N
XLogP3.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine?
The IUPAC name of (1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine (CID 103276963) is (1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine?
The canonical SMILES for (1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine is CC1=CC(C)CC(CN[C@@H](C)c2ccncc2)C1.
What is the InChIKey of (1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine?
The InChIKey is RQCASTZVNKJKFH-BLZCZZARSA-N. The full InChI is InChI=1S/C16H24N2/c1-12-8-13(2)10-15(9-12)11-18-14(3)16-4-6-17-7-5-16/h4-8,12,14-15,18H,9-11H2,1-3H3/t12?,14-,15?/m0/s1.
What are the key properties of (1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine?
(1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine has a molecular weight of 244.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine is sourced from PubChem (CID 103276963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).