acetylene;3-methylaniline;2-methylcyclohexan-1-amine

C16H26N2 — CID 143436771

IUPACacetylene;3-methylaniline;2-methylcyclohexan-1-amine
SMILESC#C.CC1CCCCC1N.Cc1cccc(N)c1
InChIInChI=1S/C7H9N.C7H15N.C2H2/c1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-2/h2-5H,8H2,1H3;6-7H,2-5,8H2,1H3;1-2H
InChIKeyXVVWXQIUNCTWRH-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.35
Rot. Bonds

About acetylene;3-methylaniline;2-methylcyclohexan-1-amine

acetylene;3-methylaniline;2-methylcyclohexan-1-amine (PubChem CID 143436771) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is acetylene;3-methylaniline;2-methylcyclohexan-1-amine.

Molecular Properties

Compound Nameacetylene;3-methylaniline;2-methylcyclohexan-1-amine
PubChem CID143436771
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Nameacetylene;3-methylaniline;2-methylcyclohexan-1-amine
SMILESC#C.CC1CCCCC1N.Cc1cccc(N)c1
InChIInChI=1S/C7H9N.C7H15N.C2H2/c1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-2/h2-5H,8H2,1H3;6-7H,2-5,8H2,1H3;1-2H
InChIKeyXVVWXQIUNCTWRH-UHFFFAOYSA-N
XLogP3.35
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylaniline
CID 7934
3-methylaniline chloride
CID 23334103
methylcyclopentane;1,3-xylene
CID 142361462
cis-(1R,2S)-2-methylcyclohexan-1-amine
CID 638182
ethane;ethene;3-methylaniline
CID 145478894
aniline;3-methylaniline
CID 70490422
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
ethane;methylcyclopropane;1,3-xylene
CID 142338532
3-[(1S,2S)-2-aminocyclohexyl]aniline
CID 131176039
3-[(1R,2S)-2-aminocyclohexyl]aniline
CID 130754424
but-1-yne;3-methylaniline
CID 158449016
3-(2-methylcyclopentyl)aniline
CID 165463165

Frequently Asked Questions

What is the IUPAC name of acetylene;3-methylaniline;2-methylcyclohexan-1-amine?
The IUPAC name of acetylene;3-methylaniline;2-methylcyclohexan-1-amine (CID 143436771) is acetylene;3-methylaniline;2-methylcyclohexan-1-amine.
What is the SMILES notation for acetylene;3-methylaniline;2-methylcyclohexan-1-amine?
The canonical SMILES for acetylene;3-methylaniline;2-methylcyclohexan-1-amine is C#C.CC1CCCCC1N.Cc1cccc(N)c1.
What is the InChIKey of acetylene;3-methylaniline;2-methylcyclohexan-1-amine?
The InChIKey is XVVWXQIUNCTWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C7H15N.C2H2/c1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-2/h2-5H,8H2,1H3;6-7H,2-5,8H2,1H3;1-2H.
What are the key properties of acetylene;3-methylaniline;2-methylcyclohexan-1-amine?
acetylene;3-methylaniline;2-methylcyclohexan-1-amine has a molecular weight of 246.40 g/mol, XLogP of 3.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-methylaniline;2-methylcyclohexan-1-amine is sourced from PubChem (CID 143436771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).