N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine

C20H41N — CID 81022950

IUPACN-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C(C)(C)C)CC1CC(C)CCC
InChIInChI=1S/C20H41N/c1-7-9-16(3)13-18-14-19(20(4,5)6)11-10-17(18)15-21-12-8-2/h16-19,21H,7-15H2,1-6H3
InChIKeyIONRACKERCTWNQ-UHFFFAOYSA-N
MW295.56 g/mol
LogP5.89
Rot. Bonds8

About N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine

N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine (PubChem CID 81022950) has the molecular formula C20H41N and a molecular weight of 295.56 g/mol. Its IUPAC name is N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine
PubChem CID81022950
Molecular FormulaC20H41N
Molecular Weight295.56 g/mol
Exact Mass295.32
IUPAC NameN-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C(C)(C)C)CC1CC(C)CCC
InChIInChI=1S/C20H41N/c1-7-9-16(3)13-18-14-19(20(4,5)6)11-10-17(18)15-21-12-8-2/h16-19,21H,7-15H2,1-6H3
InChIKeyIONRACKERCTWNQ-UHFFFAOYSA-N
XLogP5.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.56
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-2-amine
CID 81021865
4-tert-butyl-N-methyl-2-(2-methylpentyl)cyclohexan-1-amine
CID 63401489
N-[[4-tert-butyl-2-(ethoxymethyl)cyclohexyl]methyl]propan-1-amine
CID 81030913
N-[[4-tert-butyl-2-(2-methylbutyl)cyclohexyl]methyl]-2-methylpropan-2-amine
CID 81021871
N-[[4-tert-butyl-2-(2-methylbutyl)cyclohexyl]methyl]propan-2-amine
CID 81030393
N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine
CID 104813979
N-[[2-(2-methylpentyl)-4-propylcyclohexyl]methyl]ethanamine
CID 81029529
N-[(2-pentan-2-ylcyclobutyl)methyl]propan-1-amine
CID 107889334
N-[[4-tert-butyl-2-(3-methylbutyl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 81022443
N-[(4-tert-butylcyclohexyl)methyl]propan-1-amine
CID 63506241
N-[[2-(3-methylbutyl)-4-propylcyclohexyl]methyl]propan-1-amine
CID 81029901
N-[[4-tert-butyl-2-(2-methylidenebutyl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 81022824

Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine (CID 81022950) is N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C(C)(C)C)CC1CC(C)CCC.
What is the InChIKey of N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine?
The InChIKey is IONRACKERCTWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N/c1-7-9-16(3)13-18-14-19(20(4,5)6)11-10-17(18)15-21-12-8-2/h16-19,21H,7-15H2,1-6H3.
What are the key properties of N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine?
N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine has a molecular weight of 295.56 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81022950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).