N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine

C23H31Cl2N — CID 15860279

IUPACN-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine
SMILESCCN(CC#Cc1cc(Cl)c(C2CCCCC2)c(Cl)c1)C1CCCCC1
InChIInChI=1S/C23H31Cl2N/c1-2-26(20-13-7-4-8-14-20)15-9-10-18-16-21(24)23(22(25)17-18)19-11-5-3-6-12-19/h16-17,19-20H,2-8,11-15H2,1H3
InChIKeyKKDAGTNUPVDXBX-UHFFFAOYSA-N
MW392.41 g/mol
LogP7.05
Rot. Bonds4

About N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine

N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine (PubChem CID 15860279) has the molecular formula C23H31Cl2N and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine.

Molecular Properties

Compound NameN-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine
PubChem CID15860279
Molecular FormulaC23H31Cl2N
Molecular Weight392.41 g/mol
Exact Mass391.18
IUPAC NameN-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine
SMILESCCN(CC#Cc1cc(Cl)c(C2CCCCC2)c(Cl)c1)C1CCCCC1
InChIInChI=1S/C23H31Cl2N/c1-2-26(20-13-7-4-8-14-20)15-9-10-18-16-21(24)23(22(25)17-18)19-11-5-3-6-12-19/h16-17,19-20H,2-8,11-15H2,1H3
InChIKeyKKDAGTNUPVDXBX-UHFFFAOYSA-N
XLogP7.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine?
The IUPAC name of N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine (CID 15860279) is N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine.
What is the SMILES notation for N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine?
The canonical SMILES for N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine is CCN(CC#Cc1cc(Cl)c(C2CCCCC2)c(Cl)c1)C1CCCCC1.
What is the InChIKey of N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine?
The InChIKey is KKDAGTNUPVDXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2N/c1-2-26(20-13-7-4-8-14-20)15-9-10-18-16-21(24)23(22(25)17-18)19-11-5-3-6-12-19/h16-17,19-20H,2-8,11-15H2,1H3.
What are the key properties of N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine?
N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine has a molecular weight of 392.41 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dichloro-4-cyclohexylphenyl)prop-2-ynyl]-N-ethylcyclohexanamine is sourced from PubChem (CID 15860279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).