N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine

C36H71N3 — CID 163529001

IUPACN,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine
SMILESCC(C)NC1C=C(C(C)C)CCC1.CC(C)NC1CCC=C(C(C)C)C1.CC(C)NC1CCCC(C(C)C)C1
InChIInChI=1S/C12H25N.2C12H23N/c3*1-9(2)11-6-5-7-12(8-11)13-10(3)4/h9-13H,5-8H2,1-4H3;8-10,12-13H,5-7H2,1-4H3;6,9-10,12-13H,5,7-8H2,1-4H3
InChIKeyDRHKNSHMWIEIFX-UHFFFAOYSA-N
MW545.99 g/mol
LogP9.44
Rot. Bonds9

About N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine

N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine (PubChem CID 163529001) has the molecular formula C36H71N3 and a molecular weight of 545.99 g/mol. Its IUPAC name is N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine.

Molecular Properties

Compound NameN,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine
PubChem CID163529001
Molecular FormulaC36H71N3
Molecular Weight545.99 g/mol
Exact Mass545.56
IUPAC NameN,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine
SMILESCC(C)NC1C=C(C(C)C)CCC1.CC(C)NC1CCC=C(C(C)C)C1.CC(C)NC1CCCC(C(C)C)C1
InChIInChI=1S/C12H25N.2C12H23N/c3*1-9(2)11-6-5-7-12(8-11)13-10(3)4/h9-13H,5-8H2,1-4H3;8-10,12-13H,5-7H2,1-4H3;6,9-10,12-13H,5,7-8H2,1-4H3
InChIKeyDRHKNSHMWIEIFX-UHFFFAOYSA-N
XLogP9.44
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.99
LogP ≤ 59.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

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CID 219119
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propan-2-ylbutan-1-amine
CID 46886826
4-[2,6-Bis(2-methyl-2-propen-1-yl)-1,2,3,6-tetrahydro-4-pyridinyl]-1,6-heptadien-4-amine
CID 5018062
N-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexylpentan-2-amine
CID 172469915
N-Ethyl-5-(1-(ethylamino)-1-methylethyl)-2-methyl-2-cyclohexen-1-amine
CID 375999
N-[[4-[(cyclohexylamino)methyl]cyclohex-3-en-1-yl]methyl]cyclohexanamine
CID 102745
1-cyclohexyl-N-[[4-[(cyclohexylmethylamino)methyl]cyclohex-3-en-1-yl]methyl]methanamine
CID 102747
2-cyclohexyl-N-[[4-[(2-cyclohexylethylamino)methyl]cyclohex-3-en-1-yl]methyl]ethanamine
CID 102798
N-[(E,2S)-3-[(2R)-2-ethyl-5-fluorocyclohexyl]pent-3-en-2-yl]-4-methylcyclohexan-1-amine
CID 68341249
3-cyclohex-3-en-1-yl-7-(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-N,8-dimethyl-4-methylidene-2,3,6,7-tetrahydro-1H-naphthalen-1-amine
CID 135128083
2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine
CID 142802718
(E)-2-N-[1-[4-[[[(5E)-5-ethylidenenonan-2-yl]amino]methyl]cyclohexyl]ethyl]-5-fluorohept-4-ene-2,3-diamine
CID 156561396

Frequently Asked Questions

What is the IUPAC name of N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine?
The IUPAC name of N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine (CID 163529001) is N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine.
What is the SMILES notation for N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine?
The canonical SMILES for N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine is CC(C)NC1C=C(C(C)C)CCC1.CC(C)NC1CCC=C(C(C)C)C1.CC(C)NC1CCCC(C(C)C)C1.
What is the InChIKey of N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine?
The InChIKey is DRHKNSHMWIEIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.2C12H23N/c3*1-9(2)11-6-5-7-12(8-11)13-10(3)4/h9-13H,5-8H2,1-4H3;8-10,12-13H,5-7H2,1-4H3;6,9-10,12-13H,5,7-8H2,1-4H3.
What are the key properties of N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine?
N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine has a molecular weight of 545.99 g/mol, XLogP of 9.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-di(propan-2-yl)cyclohexan-1-amine;N,3-di(propan-2-yl)cyclohex-2-en-1-amine;N,3-di(propan-2-yl)cyclohex-3-en-1-amine is sourced from PubChem (CID 163529001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).