N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine

C14H27NO — CID 103276830

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NCC1CC(C)=CC(C)C1
InChIInChI=1S/C14H27NO/c1-11-7-12(2)9-14(8-11)10-15-13(3)5-6-16-4/h7,11,13-15H,5-6,8-10H2,1-4H3
InChIKeyAVCWAWIXQGDQSR-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.99
Rot. Bonds6

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine (PubChem CID 103276830) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine
PubChem CID103276830
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NCC1CC(C)=CC(C)C1
InChIInChI=1S/C14H27NO/c1-11-7-12(2)9-14(8-11)10-15-13(3)5-6-16-4/h7,11,13-15H,5-6,8-10H2,1-4H3
InChIKeyAVCWAWIXQGDQSR-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.99
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 N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine (CID 103276830) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine is COCCC(C)NCC1CC(C)=CC(C)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine?
The InChIKey is AVCWAWIXQGDQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-11-7-12(2)9-14(8-11)10-15-13(3)5-6-16-4/h7,11,13-15H,5-6,8-10H2,1-4H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine has a molecular weight of 225.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methoxybutan-2-amine is sourced from PubChem (CID 103276830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).