1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene

C30H51N — CID 142209191

IUPAC1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene
SMILESC=C(C)CCCC(CCC)C(N)C1CC=C(c2cc(C)cc(C)c2)CC1.C=CC.CC
InChIInChI=1S/C25H39N.C3H6.C2H6/c1-6-8-22(10-7-9-18(2)3)25(26)23-13-11-21(12-14-23)24-16-19(4)15-20(5)17-24;1-3-2;1-2/h11,15-17,22-23,25H,2,6-10,12-14,26H2,1,3-5H3;3H,1H2,2H3;1-2H3
InChIKeyXAFIZJMVKAQREY-UHFFFAOYSA-N
MW425.75 g/mol
LogP9.20
Rot. Bonds9

About 1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene

1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene (PubChem CID 142209191) has the molecular formula C30H51N and a molecular weight of 425.75 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene.

Molecular Properties

Compound Name1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene
PubChem CID142209191
Molecular FormulaC30H51N
Molecular Weight425.75 g/mol
Exact Mass425.40
IUPAC Name1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene
SMILESC=C(C)CCCC(CCC)C(N)C1CC=C(c2cc(C)cc(C)c2)CC1.C=CC.CC
InChIInChI=1S/C25H39N.C3H6.C2H6/c1-6-8-22(10-7-9-18(2)3)25(26)23-13-11-21(12-14-23)24-16-19(4)15-20(5)17-24;1-3-2;1-2/h11,15-17,22-23,25H,2,6-10,12-14,26H2,1,3-5H3;3H,1H2,2H3;1-2H3
InChIKeyXAFIZJMVKAQREY-UHFFFAOYSA-N
XLogP9.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 59.20
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

1,3-dimethyl-5-[4-(2-propylhexyl)cyclohexen-1-yl]benzene
CID 142209296
4-(3,5-dimethylphenyl)cyclohex-3-en-1-ol
CID 142209258
6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-6-en-3-ol
CID 22414258
8-methylnon-8-en-4-amine
CID 79185360
acetylene;1,3-dimethyl-5-(2-methylprop-2-enyl)benzene;ethane;3-ethylhexane;2-methylbut-1-ene;prop-1-ene
CID 156738034
[5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate
CID 134246369
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245839
2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene
CID 155697648
1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol
CID 67748685
(1-bromo-5-methylhex-5-enyl)cyclopropane
CID 79185001
(1R)-1-(3,5-dimethylphenyl)-3-methylbut-3-en-1-amine
CID 131096191
[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246720

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene?
The IUPAC name of 1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene (CID 142209191) is 1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene.
What is the SMILES notation for 1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene?
The canonical SMILES for 1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene is C=C(C)CCCC(CCC)C(N)C1CC=C(c2cc(C)cc(C)c2)CC1.C=CC.CC.
What is the InChIKey of 1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene?
The InChIKey is XAFIZJMVKAQREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N.C3H6.C2H6/c1-6-8-22(10-7-9-18(2)3)25(26)23-13-11-21(12-14-23)24-16-19(4)15-20(5)17-24;1-3-2;1-2/h11,15-17,22-23,25H,2,6-10,12-14,26H2,1,3-5H3;3H,1H2,2H3;1-2H3.
What are the key properties of 1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene?
1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene has a molecular weight of 425.75 g/mol, XLogP of 9.20, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylphenyl)cyclohex-3-en-1-yl]-6-methyl-2-propylhept-6-en-1-amine;ethane;prop-1-ene is sourced from PubChem (CID 142209191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).