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

C16H31N — CID 103277023

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine
SMILESCC1=CC(C)CC(CNCC(C)C(C)(C)C)C1
InChIInChI=1S/C16H31N/c1-12-7-13(2)9-15(8-12)11-17-10-14(3)16(4,5)6/h7,12,14-15,17H,8-11H2,1-6H3
InChIKeyLPUJVJJRLPOHHU-UHFFFAOYSA-N
MW237.43 g/mol
LogP4.25
Rot. Bonds4

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

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine (PubChem CID 103277023) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine
PubChem CID103277023
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine
SMILESCC1=CC(C)CC(CNCC(C)C(C)(C)C)C1
InChIInChI=1S/C16H31N/c1-12-7-13(2)9-15(8-12)11-17-10-14(3)16(4,5)6/h7,12,14-15,17H,8-11H2,1-6H3
InChIKeyLPUJVJJRLPOHHU-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 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 ≤ 54.25
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

N,N-dimethyl-N'-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl}propane-1,3-diamine
CID 2855628
N-methyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)methanamine
CID 2855350
Methyl[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amine
CID 168884259
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propylbutan-1-amine
CID 24850676
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propan-2-ylbutan-1-amine
CID 46886826
2-(piperazin-1-yl)-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine
CID 2867167
[(2,6-Dimethylcyclohex-2-en-1-yl)methyl](methyl)amine
CID 130645649
[(2,4-Dimethylcyclohex-3-en-1-yl)methyl](methyl)amine
CID 177798578
N-Ethyl-5-(1-(ethylamino)-1-methylethyl)-2-methyl-2-cyclohexen-1-amine
CID 375999
3-(4-fluorocyclohex-3-en-1-yl)-N-propylpropan-1-amine
CID 143703356
N-[[(1S,6S)-6-methyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]methyl]ethanamine
CID 163500206
N-[2-(4-fluoro-3,6,6-trimethylcyclohexa-2,4-dien-1-yl)ethyl]propan-1-amine
CID 177753759

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine (CID 103277023) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine is CC1=CC(C)CC(CNCC(C)C(C)(C)C)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine?
The InChIKey is LPUJVJJRLPOHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N/c1-12-7-13(2)9-15(8-12)11-17-10-14(3)16(4,5)6/h7,12,14-15,17H,8-11H2,1-6H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine has a molecular weight of 237.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 103277023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).