N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine

C19H35N — CID 104813979

IUPACN-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine
SMILESCC#CCCC1CC(C(C)(C)C)CCC1CNCCC
InChIInChI=1S/C19H35N/c1-6-8-9-10-16-14-18(19(3,4)5)12-11-17(16)15-20-13-7-2/h16-18,20H,7,9-15H2,1-5H3
InChIKeyJCCIBQICSYJXBE-UHFFFAOYSA-N
MW277.50 g/mol
LogP4.87
Rot. Bonds6

About N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine

N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine (PubChem CID 104813979) has the molecular formula C19H35N and a molecular weight of 277.50 g/mol. Its IUPAC name is N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine
PubChem CID104813979
Molecular FormulaC19H35N
Molecular Weight277.50 g/mol
Exact Mass277.28
IUPAC NameN-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine
SMILESCC#CCCC1CC(C(C)(C)C)CCC1CNCCC
InChIInChI=1S/C19H35N/c1-6-8-9-10-16-14-18(19(3,4)5)12-11-17(16)15-20-13-7-2/h16-18,20H,7,9-15H2,1-5H3
InChIKeyJCCIBQICSYJXBE-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]ethanamine
CID 104813978
N-[[4-tert-butyl-2-(ethoxymethyl)cyclohexyl]methyl]propan-1-amine
CID 81030913
N-[[4-tert-butyl-2-(2-methylpentyl)cyclohexyl]methyl]propan-1-amine
CID 81022950
N-[(4-tert-butylcyclohexyl)methyl]propan-1-amine
CID 63506241
N-[[4-tert-butyl-2-(3-methylbutyl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 81022443
N-[(3-tert-butylcyclobutyl)methyl]propan-1-amine
CID 65014740
(4-tert-butyl-2-but-3-ynylcyclohexyl)methanamine
CID 81012794
N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
CID 81030002
N-[[4-tert-butyl-2-(3-methyltriazol-4-yl)cyclohexyl]methyl]propan-1-amine
CID 114691617
N-[[(1R,2S)-2-methylcyclopropyl]methyl]propan-1-amine
CID 93261342
1-butyl-4-tert-butyl-2-ethylcyclohexane
CID 123975889
1-(2-but-3-enyl-4-tert-butylcyclohexyl)-N-methylmethanamine
CID 81030458

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine (CID 104813979) is N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine is CC#CCCC1CC(C(C)(C)C)CCC1CNCCC.
What is the InChIKey of N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine?
The InChIKey is JCCIBQICSYJXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N/c1-6-8-9-10-16-14-18(19(3,4)5)12-11-17(16)15-20-13-7-2/h16-18,20H,7,9-15H2,1-5H3.
What are the key properties of N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine?
N-[(4-tert-butyl-2-pent-3-ynylcyclohexyl)methyl]propan-1-amine has a molecular weight of 277.50 g/mol, XLogP of 4.87, 6 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-pent-3-ynylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 104813979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).