(Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine

C21H40N10 — CID 155608229

IUPAC(Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine
SMILESCC(C)CN(N)/C=C(\N)CN(Cc1cn(CC(C)C)nn1)Cc1cn(CC(C)C)nn1
InChIInChI=1S/C21H40N10/c1-16(2)7-29(23)11-19(22)10-28(12-20-14-30(26-24-20)8-17(3)4)13-21-15-31(27-25-21)9-18(5)6/h11,14-18H,7-10,12-13,22-23H2,1-6H3/b19-11-
InChIKeyABHIPKMBRXZTPN-ODLFYWEKSA-N
MW432.62 g/mol
LogP1.82
Rot. Bonds13

About (Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine

(Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine (PubChem CID 155608229) has the molecular formula C21H40N10 and a molecular weight of 432.62 g/mol. Its IUPAC name is (Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine.

Molecular Properties

Compound Name(Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine
PubChem CID155608229
Molecular FormulaC21H40N10
Molecular Weight432.62 g/mol
Exact Mass432.34
IUPAC Name(Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine
SMILESCC(C)CN(N)/C=C(\N)CN(Cc1cn(CC(C)C)nn1)Cc1cn(CC(C)C)nn1
InChIInChI=1S/C21H40N10/c1-16(2)7-29(23)11-19(22)10-28(12-20-14-30(26-24-20)8-17(3)4)13-21-15-31(27-25-21)9-18(5)6/h11,14-18H,7-10,12-13,22-23H2,1-6H3/b19-11-
InChIKeyABHIPKMBRXZTPN-ODLFYWEKSA-N
XLogP1.82
TPSA119.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine?
The IUPAC name of (Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine (CID 155608229) is (Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine.
What is the SMILES notation for (Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine?
The canonical SMILES for (Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine is CC(C)CN(N)/C=C(\N)CN(Cc1cn(CC(C)C)nn1)Cc1cn(CC(C)C)nn1.
What is the InChIKey of (Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine?
The InChIKey is ABHIPKMBRXZTPN-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H40N10/c1-16(2)7-29(23)11-19(22)10-28(12-20-14-30(26-24-20)8-17(3)4)13-21-15-31(27-25-21)9-18(5)6/h11,14-18H,7-10,12-13,22-23H2,1-6H3/b19-11-.
What are the key properties of (Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine?
(Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine has a molecular weight of 432.62 g/mol, XLogP of 1.82, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[amino(2-methylpropyl)amino]-1-N,1-N-bis[[1-(2-methylpropyl)triazol-4-yl]methyl]prop-2-ene-1,2-diamine is sourced from PubChem (CID 155608229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).