N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine

C18H20N2 — CID 116641279

IUPACN-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine
SMILESC#CCCNC(CN)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H20N2/c1-2-3-13-20-18(14-19)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h1,4-12,18,20H,3,13-14,19H2
InChIKeyMFDICROCJNHVBX-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.97
Rot. Bonds6

About N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine

N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine (PubChem CID 116641279) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine
PubChem CID116641279
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC NameN-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine
SMILESC#CCCNC(CN)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H20N2/c1-2-3-13-20-18(14-19)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h1,4-12,18,20H,3,13-14,19H2
InChIKeyMFDICROCJNHVBX-UHFFFAOYSA-N
XLogP2.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.97
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

Fendiline
CID 3336
N-ethyl-1-phenylcyclohexanamine
CID 16622
Benzathine
CID 8793
Benzhydrylpiperazine
CID 70048
Norbenzphetamine
CID 102554
1-(Bis(4-fluorophenyl)methyl)piperazine
CID 152932
Amn082
CID 1894361
N-Benzylamphetamine
CID 10149140
Bis(alpha-methylbenzyl)amine
CID 24804
1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, hydrochloride (1:2)
CID 2728761
N,N'-Bis(1-phenylethyl)diaminoethane
CID 22679
1-(1,2-Diphenylethyl)piperazine
CID 12263801

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine?
The IUPAC name of N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine (CID 116641279) is N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine is C#CCCNC(CN)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine?
The InChIKey is MFDICROCJNHVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-2-3-13-20-18(14-19)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h1,4-12,18,20H,3,13-14,19H2.
What are the key properties of N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine?
N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine has a molecular weight of 264.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 116641279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).