N'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine

C15H33N3O — CID 155228412

IUPACN'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CNCCNC1[C@@H](C[C@H]1OCC(C)C)CN
InChIInChI=1S/C15H33N3O/c1-11(2)9-17-5-6-18-15-13(8-16)7-14(15)19-10-12(3)4/h11-15,17-18H,5-10,16H2,1-4H3/t13-,14+,15?/m0/s1
InChIKeyTWURGGUSXURMPQ-SNTRVMSOSA-N
MW271.44 g/mol
LogP2.00
Rot. Bonds10

About N'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine

N'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 155228412) has the molecular formula C15H33N3O and a molecular weight of 271.44 g/mol. Its IUPAC name is N'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine
PubChem CID155228412
Molecular FormulaC15H33N3O
Molecular Weight271.44 g/mol
Exact Mass271.26
IUPAC NameN'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CNCCNC1[C@@H](C[C@H]1OCC(C)C)CN
InChIInChI=1S/C15H33N3O/c1-11(2)9-17-5-6-18-15-13(8-16)7-14(15)19-10-12(3)4/h11-15,17-18H,5-10,16H2,1-4H3/t13-,14+,15?/m0/s1
InChIKeyTWURGGUSXURMPQ-SNTRVMSOSA-N
XLogP2.00
TPSA59.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity233

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine (CID 155228412) is N'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine is CC(C)CNCCNC1[C@@H](C[C@H]1OCC(C)C)CN.
What is the InChIKey of N'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is TWURGGUSXURMPQ-SNTRVMSOSA-N. The full InChI is InChI=1S/C15H33N3O/c1-11(2)9-17-5-6-18-15-13(8-16)7-14(15)19-10-12(3)4/h11-15,17-18H,5-10,16H2,1-4H3/t13-,14+,15?/m0/s1.
What are the key properties of N'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine?
N'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 271.44 g/mol, XLogP of 2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S,4R)-2-(aminomethyl)-4-(2-methylpropoxy)cyclobutyl]-N-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 155228412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).