N-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine

C16H29N — CID 114160546

IUPACN-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29N/c1-6-15(7-2)17-12-13-8-10-14(11-9-13)16(3,4)5/h1,13-15,17H,7-12H2,2-5H3
InChIKeyMCSYKGLMXVHLKP-UHFFFAOYSA-N
MW235.41 g/mol
LogP3.84
Rot. Bonds4

About N-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine

N-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine (PubChem CID 114160546) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine
PubChem CID114160546
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC NameN-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29N/c1-6-15(7-2)17-12-13-8-10-14(11-9-13)16(3,4)5/h1,13-15,17H,7-12H2,2-5H3
InChIKeyMCSYKGLMXVHLKP-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(cycloheptylmethyl)pent-1-yn-3-amine
CID 106224416
N-[(4-tert-butylcyclohexyl)methyl]-3-ethylpentan-2-amine
CID 104575103
2-(cyclopropylmethylamino)butanenitrile
CID 60996082
(1S)-N-[(4-tert-butylcyclohexyl)methyl]-1-cyclopentylethanamine
CID 104575229
N-[(4-tert-butylcyclohexyl)methyl]-3-methylpentan-3-amine
CID 106327957
2-N-[(4-tert-butylcyclohexyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine
CID 103109582
(2S)-2-[(4-tert-butylcyclohexyl)methylamino]-3-methylbutan-1-ol
CID 114983139
(1R)-N-[(4-tert-butylcyclohexyl)methyl]-1-cycloheptylethanamine
CID 104575232
N-[(4-tert-butylcyclohexyl)methyl]propan-1-amine
CID 63506241
4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide
CID 114161118
N-(cycloheptylmethyl)hex-5-yn-3-amine
CID 115685744
2-[(4-tert-butylcyclohexyl)methylamino]-N-ethyl-N-methylpropanamide
CID 103107695

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine?
The IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine (CID 114160546) is N-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine?
The canonical SMILES for N-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine is C#CC(CC)NCC1CCC(C(C)(C)C)CC1.
What is the InChIKey of N-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine?
The InChIKey is MCSYKGLMXVHLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-6-15(7-2)17-12-13-8-10-14(11-9-13)16(3,4)5/h1,13-15,17H,7-12H2,2-5H3.
What are the key properties of N-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine?
N-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine has a molecular weight of 235.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexyl)methyl]pent-1-yn-3-amine is sourced from PubChem (CID 114160546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).