N'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine

C20H31ClN2 — CID 143153491

IUPACN'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine
SMILESC=CCCCc1ccc(Cl)cc1N(CCCNC)C(C)/C=C\C
InChIInChI=1S/C20H31ClN2/c1-5-7-8-11-18-12-13-19(21)16-20(18)23(15-9-14-22-4)17(3)10-6-2/h5-6,10,12-13,16-17,22H,1,7-9,11,14-15H2,2-4H3/b10-6-
InChIKeyZNYQXTCWEAGSBF-POHAHGRESA-N
MW334.94 g/mol
LogP5.23
Rot. Bonds11

About N'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine

N'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine (PubChem CID 143153491) has the molecular formula C20H31ClN2 and a molecular weight of 334.94 g/mol. Its IUPAC name is N'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine
PubChem CID143153491
Molecular FormulaC20H31ClN2
Molecular Weight334.94 g/mol
Exact Mass334.22
IUPAC NameN'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine
SMILESC=CCCCc1ccc(Cl)cc1N(CCCNC)C(C)/C=C\C
InChIInChI=1S/C20H31ClN2/c1-5-7-8-11-18-12-13-19(21)16-20(18)23(15-9-14-22-4)17(3)10-6-2/h5-6,10,12-13,16-17,22H,1,7-9,11,14-15H2,2-4H3/b10-6-
InChIKeyZNYQXTCWEAGSBF-POHAHGRESA-N
XLogP5.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.94
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine?
The IUPAC name of N'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine (CID 143153491) is N'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine is C=CCCCc1ccc(Cl)cc1N(CCCNC)C(C)/C=C\C.
What is the InChIKey of N'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine?
The InChIKey is ZNYQXTCWEAGSBF-POHAHGRESA-N. The full InChI is InChI=1S/C20H31ClN2/c1-5-7-8-11-18-12-13-19(21)16-20(18)23(15-9-14-22-4)17(3)10-6-2/h5-6,10,12-13,16-17,22H,1,7-9,11,14-15H2,2-4H3/b10-6-.
What are the key properties of N'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine?
N'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine has a molecular weight of 334.94 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-pent-4-enylphenyl)-N-methyl-N'-[(Z)-pent-3-en-2-yl]propane-1,3-diamine is sourced from PubChem (CID 143153491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).