N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine

C16H29N — CID 81030000

IUPACN-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine
SMILESC#CCCC1CC(C(C)C)CCC1CNCC
InChIInChI=1S/C16H29N/c1-5-7-8-15-11-14(13(3)4)9-10-16(15)12-17-6-2/h1,13-17H,6-12H2,2-4H3
InChIKeyOTOLGMLEOOLCBS-UHFFFAOYSA-N
MW235.41 g/mol
LogP3.70
Rot. Bonds6

About N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine

N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine (PubChem CID 81030000) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine
PubChem CID81030000
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC NameN-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine
SMILESC#CCCC1CC(C(C)C)CCC1CNCC
InChIInChI=1S/C16H29N/c1-5-7-8-15-11-14(13(3)4)9-10-16(15)12-17-6-2/h1,13-17H,6-12H2,2-4H3
InChIKeyOTOLGMLEOOLCBS-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 53.70
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

CID 105179666
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CID 229024
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CID 18714542
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CID 22891550
CID 22891550
CID 63655069
CID 63655069
CID 64738448
CID 64738448
CID 64738669
CID 64738669
CID 65916016
CID 65916016
CID 65917008
CID 65917008
CID 65917618
CID 65917618
CID 65917815
CID 65917815
CID 65917823
CID 65917823

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine (CID 81030000) is N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine is C#CCCC1CC(C(C)C)CCC1CNCC.
What is the InChIKey of N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine?
The InChIKey is OTOLGMLEOOLCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-5-7-8-15-11-14(13(3)4)9-10-16(15)12-17-6-2/h1,13-17H,6-12H2,2-4H3.
What are the key properties of N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine?
N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine has a molecular weight of 235.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 81030000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).