N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine

C15H26N2O — CID 60888382

IUPACN'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine
SMILESCC(C)CCOc1ccc(CNCCCN)cc1
InChIInChI=1S/C15H26N2O/c1-13(2)8-11-18-15-6-4-14(5-7-15)12-17-10-3-9-16/h4-7,13,17H,3,8-12,16H2,1-2H3
InChIKeyAYZQTONEDSQLBL-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.55
Rot. Bonds9

About N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine

N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine (PubChem CID 60888382) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine
PubChem CID60888382
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC NameN'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine
SMILESCC(C)CCOc1ccc(CNCCCN)cc1
InChIInChI=1S/C15H26N2O/c1-13(2)8-11-18-15-6-4-14(5-7-15)12-17-10-3-9-16/h4-7,13,17H,3,8-12,16H2,1-2H3
InChIKeyAYZQTONEDSQLBL-UHFFFAOYSA-N
XLogP2.55
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-5-[[4-(3-methylbutoxy)phenyl]methylamino]pentan-1-ol
CID 103859561
N-[(4-ethoxyphenyl)methyl]-4-methylpentan-1-amine
CID 60744254
N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide
CID 29270866
2-[4-(3-methylbutoxy)phenyl]ethanamine
CID 16786544
2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol
CID 17210721
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]methyl]ethanamine
CID 63450563
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
2-methoxy-N-[[4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 63063741
2,2,3,3-tetrafluoro-N-[[4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 106289896
N,N-dimethyl-3-[[4-(3-methylbutoxy)phenyl]methylamino]propanamide
CID 60926493
N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine
CID 115764090

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine (CID 60888382) is N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine is CC(C)CCOc1ccc(CNCCCN)cc1.
What is the InChIKey of N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine?
The InChIKey is AYZQTONEDSQLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-13(2)8-11-18-15-6-4-14(5-7-15)12-17-10-3-9-16/h4-7,13,17H,3,8-12,16H2,1-2H3.
What are the key properties of N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine?
N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine has a molecular weight of 250.39 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 60888382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).