1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine

C15H26N2O — CID 115200606

IUPAC1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCCOc1ccc(CNCCC(C)(C)N)cc1C
InChIInChI=1S/C15H26N2O/c1-5-18-14-7-6-13(10-12(14)2)11-17-9-8-15(3,4)16/h6-7,10,17H,5,8-9,11,16H2,1-4H3
InChIKeyBYTCJKBTVPCBGA-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.61
Rot. Bonds7

About 1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine

1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine (PubChem CID 115200606) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
PubChem CID115200606
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCCOc1ccc(CNCCC(C)(C)N)cc1C
InChIInChI=1S/C15H26N2O/c1-5-18-14-7-6-13(10-12(14)2)11-17-9-8-15(3,4)16/h6-7,10,17H,5,8-9,11,16H2,1-4H3
InChIKeyBYTCJKBTVPCBGA-UHFFFAOYSA-N
XLogP2.61
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-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

1-N-[(4-methoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200571
4-(4-ethoxy-3-methylphenyl)-2-methylbutan-2-amine
CID 96659154
3-amino-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanamide
CID 115154979
N-[(4-methoxy-3-methylphenyl)methyl]-3,3-dimethylbutan-1-amine
CID 115581213
3-N-[(4-ethoxy-3-methylphenyl)methyl]propane-1,2,3-triamine
CID 115119699
1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol
CID 115121371
3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine
CID 115200672
[1-[[(4-ethoxy-3-methylphenyl)methylamino]methyl]cyclopropyl]methanol
CID 115243464
1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200597
N'-[2-(4-ethoxy-3-methylphenyl)ethyl]ethane-1,2-diamine
CID 115195419
3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine
CID 115200583
ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
CID 58622846

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine (CID 115200606) is 1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine is CCOc1ccc(CNCCC(C)(C)N)cc1C.
What is the InChIKey of 1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine?
The InChIKey is BYTCJKBTVPCBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-5-18-14-7-6-13(10-12(14)2)11-17-9-8-15(3,4)16/h6-7,10,17H,5,8-9,11,16H2,1-4H3.
What are the key properties of 1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine?
1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine has a molecular weight of 250.39 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115200606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).