1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine

C13H17ClN2 — CID 116643330

IUPAC1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine
SMILESCC#CCCNC(CN)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2/c1-2-3-4-8-16-13(10-15)11-6-5-7-12(14)9-11/h5-7,9,13,16H,4,8,10,15H2,1H3
InChIKeyAXFXCAHIMIZLON-UHFFFAOYSA-N
MW236.75 g/mol
LogP2.34
Rot. Bonds5

About 1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine

1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine (PubChem CID 116643330) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine
PubChem CID116643330
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine
SMILESCC#CCCNC(CN)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2/c1-2-3-4-8-16-13(10-15)11-6-5-7-12(14)9-11/h5-7,9,13,16H,4,8,10,15H2,1H3
InChIKeyAXFXCAHIMIZLON-UHFFFAOYSA-N
XLogP2.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 52.34
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

3-[[2-amino-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 65377403
N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
CID 115896884
1-(furan-3-yl)-N-pent-3-ynylethane-1,2-diamine
CID 116643387
1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine
CID 116643336
N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
CID 81372663
N,1-bis(3-chlorophenyl)ethane-1,2-diamine
CID 65383380
N-pent-3-ynyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 116643484
N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine
CID 104758049
N-(4-bromo-3,5-dimethylphenyl)-1-(3-chlorophenyl)ethane-1,2-diamine
CID 107573232
N-[(1R)-1-(3-chlorophenyl)propyl]hex-5-yn-1-amine
CID 99780755
2-N-[1-(3-chlorophenyl)propyl]propane-1,2-diamine
CID 103387962
3-(pent-3-ynylamino)-3-phenylpropanenitrile
CID 116643737

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine?
The IUPAC name of 1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine (CID 116643330) is 1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine is CC#CCCNC(CN)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine?
The InChIKey is AXFXCAHIMIZLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-2-3-4-8-16-13(10-15)11-6-5-7-12(14)9-11/h5-7,9,13,16H,4,8,10,15H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine?
1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine has a molecular weight of 236.75 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine is sourced from PubChem (CID 116643330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).