1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid

C35H53NO2 — CID 157377360

IUPAC1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(c2cccc(C(C)(C)C)c2)CC1.CC1CCC(N)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C18H26O2.C17H27N/c1-13-8-10-18(11-9-13,16(19)20)15-7-5-6-14(12-15)17(2,3)4;1-13-8-10-17(18,11-9-13)15-7-5-6-14(12-15)16(2,3)4/h5-7,12-13H,8-11H2,1-4H3,(H,19,20);5-7,12-13H,8-11,18H2,1-4H3
InChIKeyBKLZGCQWWNREKX-UHFFFAOYSA-N
MW519.81 g/mol
LogP8.86
Rot. Bonds3

About 1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid

1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 157377360) has the molecular formula C35H53NO2 and a molecular weight of 519.81 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID157377360
Molecular FormulaC35H53NO2
Molecular Weight519.81 g/mol
Exact Mass519.41
IUPAC Name1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(c2cccc(C(C)(C)C)c2)CC1.CC1CCC(N)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C18H26O2.C17H27N/c1-13-8-10-18(11-9-13,16(19)20)15-7-5-6-14(12-15)17(2,3)4;1-13-8-10-17(18,11-9-13)15-7-5-6-14(12-15)16(2,3)4/h5-7,12-13H,8-11H2,1-4H3,(H,19,20);5-7,12-13H,8-11,18H2,1-4H3
InChIKeyBKLZGCQWWNREKX-UHFFFAOYSA-N
XLogP8.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.81
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid (CID 157377360) is 1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)(c2cccc(C(C)(C)C)c2)CC1.CC1CCC(N)(c2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of 1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is BKLZGCQWWNREKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2.C17H27N/c1-13-8-10-18(11-9-13,16(19)20)15-7-5-6-14(12-15)17(2,3)4;1-13-8-10-17(18,11-9-13)15-7-5-6-14(12-15)16(2,3)4/h5-7,12-13H,8-11H2,1-4H3,(H,19,20);5-7,12-13H,8-11,18H2,1-4H3.
What are the key properties of 1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid?
1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 519.81 g/mol, XLogP of 8.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-4-methylcyclohexan-1-amine;1-(3-tert-butylphenyl)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 157377360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).