1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine

C16H30N2 — CID 114415888

IUPAC1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESC#CC(C)NC1(CN)CCC(C(C)(C)CC)CC1
InChIInChI=1S/C16H30N2/c1-6-13(3)18-16(12-17)10-8-14(9-11-16)15(4,5)7-2/h1,13-14,18H,7-12,17H2,2-5H3
InChIKeyJTSBEAIQIISZOB-UHFFFAOYSA-N
MW250.43 g/mol
LogP2.92
Rot. Bonds5

About 1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine

1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine (PubChem CID 114415888) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
PubChem CID114415888
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESC#CC(C)NC1(CN)CCC(C(C)(C)CC)CC1
InChIInChI=1S/C16H30N2/c1-6-13(3)18-16(12-17)10-8-14(9-11-16)15(4,5)7-2/h1,13-14,18H,7-12,17H2,2-5H3
InChIKeyJTSBEAIQIISZOB-UHFFFAOYSA-N
XLogP2.92
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(aminomethyl)-N-but-3-yn-2-yl-4-propan-2-ylcyclohexan-1-amine
CID 114416143
1-(aminomethyl)-N-but-3-yn-2-ylcyclobutan-1-amine
CID 114415847
4-(aminomethyl)-N-but-3-yn-2-yl-1,1-dioxothian-4-amine
CID 114416146
1-(aminomethyl)-N-but-3-yn-2-yl-4,4-dimethylcycloheptan-1-amine
CID 114415937
N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 114415159
3-(aminomethyl)-N-but-3-yn-2-yl-1-cyclopropylpyrrolidin-3-amine
CID 114416226
1-(aminomethyl)-N-but-3-yn-2-yl-3-cyclopropylcyclohexan-1-amine
CID 114416286
1-(1-aminopropan-2-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 79127529
N-[1-(aminomethyl)-4-(2-methylbutan-2-yl)cyclohexyl]-4-bromoaniline
CID 65383021
[1-(cyclopentylamino)-4-(2-methylbutan-2-yl)cyclohexyl]methanol
CID 61054767
1-(butan-2-ylamino)-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid
CID 61024663
1-[1-(aminomethyl)cyclobutyl]-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 79128825

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine (CID 114415888) is 1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine is C#CC(C)NC1(CN)CCC(C(C)(C)CC)CC1.
What is the InChIKey of 1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The InChIKey is JTSBEAIQIISZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-6-13(3)18-16(12-17)10-8-14(9-11-16)15(4,5)7-2/h1,13-14,18H,7-12,17H2,2-5H3.
What are the key properties of 1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
1-(aminomethyl)-N-but-3-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine has a molecular weight of 250.43 g/mol, XLogP of 2.92, 5 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-yn-2-yl-4-(2-methylbutan-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 114415888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).