N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine

C21H34N6O2 — CID 122182337

IUPACN,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine
SMILESCOc1cc(C(N)N)ccc1NCCCCCNc1ccc(C(N)N)cc1OC
InChIInChI=1S/C21H34N6O2/c1-28-18-12-14(20(22)23)6-8-16(18)26-10-4-3-5-11-27-17-9-7-15(21(24)25)13-19(17)29-2/h6-9,12-13,20-21,26-27H,3-5,10-11,22-25H2,1-2H3
InChIKeyQZQYZSYKDUFQST-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.23
Rot. Bonds12

About N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine

N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine (PubChem CID 122182337) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine
PubChem CID122182337
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC NameN,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine
SMILESCOc1cc(C(N)N)ccc1NCCCCCNc1ccc(C(N)N)cc1OC
InChIInChI=1S/C21H34N6O2/c1-28-18-12-14(20(22)23)6-8-16(18)26-10-4-3-5-11-27-17-9-7-15(21(24)25)13-19(17)29-2/h6-9,12-13,20-21,26-27H,3-5,10-11,22-25H2,1-2H3
InChIKeyQZQYZSYKDUFQST-UHFFFAOYSA-N
XLogP2.23
TPSA146.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 52.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine?
The IUPAC name of N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine (CID 122182337) is N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine.
What is the SMILES notation for N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine?
The canonical SMILES for N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine is COc1cc(C(N)N)ccc1NCCCCCNc1ccc(C(N)N)cc1OC.
What is the InChIKey of N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine?
The InChIKey is QZQYZSYKDUFQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-28-18-12-14(20(22)23)6-8-16(18)26-10-4-3-5-11-27-17-9-7-15(21(24)25)13-19(17)29-2/h6-9,12-13,20-21,26-27H,3-5,10-11,22-25H2,1-2H3.
What are the key properties of N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine?
N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine has a molecular weight of 402.54 g/mol, XLogP of 2.23, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-(diaminomethyl)-2-methoxyphenyl]pentane-1,5-diamine is sourced from PubChem (CID 122182337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).