1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine

C18H26N2 — CID 116643370

IUPAC1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine
SMILESCC#CCCNC1(CN)CCC(c2ccccc2)CC1
InChIInChI=1S/C18H26N2/c1-2-3-7-14-20-18(15-19)12-10-17(11-13-18)16-8-5-4-6-9-16/h4-6,8-9,17,20H,7,10-15,19H2,1H3
InChIKeyMDXZGZIQMDMYPU-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.04
Rot. Bonds5

About 1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine

1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine (PubChem CID 116643370) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine
PubChem CID116643370
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine
SMILESCC#CCCNC1(CN)CCC(c2ccccc2)CC1
InChIInChI=1S/C18H26N2/c1-2-3-7-14-20-18(15-19)12-10-17(11-13-18)16-8-5-4-6-9-16/h4-6,8-9,17,20H,7,10-15,19H2,1H3
InChIKeyMDXZGZIQMDMYPU-UHFFFAOYSA-N
XLogP3.04
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine (CID 116643370) is 1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine is CC#CCCNC1(CN)CCC(c2ccccc2)CC1.
What is the InChIKey of 1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine?
The InChIKey is MDXZGZIQMDMYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-2-3-7-14-20-18(15-19)12-10-17(11-13-18)16-8-5-4-6-9-16/h4-6,8-9,17,20H,7,10-15,19H2,1H3.
What are the key properties of 1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine?
1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine has a molecular weight of 270.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-pent-3-ynyl-4-phenylcyclohexan-1-amine is sourced from PubChem (CID 116643370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).