1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine

C12H22N2 — CID 116641321

IUPAC1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine
SMILESC#CCCNC1(CN)CCCC(C)C1
InChIInChI=1S/C12H22N2/c1-3-4-8-14-12(10-13)7-5-6-11(2)9-12/h1,11,14H,4-10,13H2,2H3
InChIKeyVNXHYGHHEOAOKD-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.51
Rot. Bonds4

About 1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine

1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine (PubChem CID 116641321) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine
PubChem CID116641321
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine
SMILESC#CCCNC1(CN)CCCC(C)C1
InChIInChI=1S/C12H22N2/c1-3-4-8-14-12(10-13)7-5-6-11(2)9-12/h1,11,14H,4-10,13H2,2H3
InChIKeyVNXHYGHHEOAOKD-UHFFFAOYSA-N
XLogP1.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine
CID 116641005
1-(aminomethyl)-N-but-3-ynyl-4,4-dimethylcycloheptan-1-amine
CID 116641100
N-[1-(aminomethyl)-3-methylcyclohexyl]-N',N'-diethylethane-1,2-diamine
CID 65384408
1-(aminomethyl)-N-(2,2-difluoroethyl)-3-methylcyclohexan-1-amine
CID 115406357
4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine
CID 116641261
4-(aminomethyl)-N-but-3-ynyl-2-propyloxan-4-amine
CID 116641218
1-(aminomethyl)-N-[2-(cyclopenten-1-yl)ethyl]-3-methylcyclohexan-1-amine
CID 106173193
3-(aminomethyl)-N-but-3-ynyloxolan-3-amine
CID 116641093
1-(aminomethyl)-N-but-3-ynyl-2,4,4-trimethylcyclohexan-1-amine
CID 116641272
4-[[1-(aminomethyl)-3-methylcyclopentyl]amino]butan-1-ol
CID 106841329
1-(aminomethyl)-N-prop-2-ynylcyclobutan-1-amine
CID 79520652
methyl N-[1-(aminomethyl)-3-methylcyclohexyl]carbamate
CID 63766942

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine (CID 116641321) is 1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine is C#CCCNC1(CN)CCCC(C)C1.
What is the InChIKey of 1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine?
The InChIKey is VNXHYGHHEOAOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-3-4-8-14-12(10-13)7-5-6-11(2)9-12/h1,11,14H,4-10,13H2,2H3.
What are the key properties of 1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine?
1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine has a molecular weight of 194.32 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine is sourced from PubChem (CID 116641321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).