3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine

C15H26N2 — CID 115200583

IUPAC3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine
SMILESCCCc1ccc(CNCCC(C)(C)N)cc1
InChIInChI=1S/C15H26N2/c1-4-5-13-6-8-14(9-7-13)12-17-11-10-15(2,3)16/h6-9,17H,4-5,10-12,16H2,1-3H3
InChIKeyIIZMTOWQRRJSAO-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.86
Rot. Bonds7

About 3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine

3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine (PubChem CID 115200583) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine
PubChem CID115200583
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine
SMILESCCCc1ccc(CNCCC(C)(C)N)cc1
InChIInChI=1S/C15H26N2/c1-4-5-13-6-8-14(9-7-13)12-17-11-10-15(2,3)16/h6-9,17H,4-5,10-12,16H2,1-3H3
InChIKeyIIZMTOWQRRJSAO-UHFFFAOYSA-N
XLogP2.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine
CID 115205314
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
2-[(4-propylphenyl)methylamino]ethanethiol
CID 115223914
1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200597
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440
3-[(4-propylphenyl)methylamino]propan-1-ol
CID 94681283
3-methyl-1-N-[(6-methylnaphthalen-2-yl)methyl]butane-1,3-diamine
CID 115200672
4-[(3,3-dimethylbutylamino)methyl]aniline;propane
CID 142150062
N-[[4-(4-propylphenyl)phenyl]methyl]ethanamine
CID 63424945
1-N,1-N,4-trimethyl-1-(4-propylphenyl)pentane-1,4-diamine
CID 116905803
3-methyl-1-N-[2-(4-propan-2-yloxyphenyl)ethyl]butane-1,3-diamine
CID 115200801
3,3-dimethyl-5-(4-propylphenyl)pentan-1-amine
CID 65300566

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine?
The IUPAC name of 3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine (CID 115200583) is 3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine?
The canonical SMILES for 3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine is CCCc1ccc(CNCCC(C)(C)N)cc1.
What is the InChIKey of 3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine?
The InChIKey is IIZMTOWQRRJSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2/c1-4-5-13-6-8-14(9-7-13)12-17-11-10-15(2,3)16/h6-9,17H,4-5,10-12,16H2,1-3H3.
What are the key properties of 3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine?
3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine has a molecular weight of 234.39 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine is sourced from PubChem (CID 115200583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).