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

C16H28N2 — CID 115205314

IUPAC4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine
SMILESCCCc1ccc(CNCCCC(C)(C)N)cc1
InChIInChI=1S/C16H28N2/c1-4-6-14-7-9-15(10-8-14)13-18-12-5-11-16(2,3)17/h7-10,18H,4-6,11-13,17H2,1-3H3
InChIKeyMDRSCBNESCAALG-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.25
Rot. Bonds8

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

4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine (PubChem CID 115205314) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine.

Molecular Properties

Compound Name4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine
PubChem CID115205314
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine
SMILESCCCc1ccc(CNCCCC(C)(C)N)cc1
InChIInChI=1S/C16H28N2/c1-4-6-14-7-9-15(10-8-14)13-18-12-5-11-16(2,3)17/h7-10,18H,4-6,11-13,17H2,1-3H3
InChIKeyMDRSCBNESCAALG-UHFFFAOYSA-N
XLogP3.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.25
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

3-methyl-1-N-[(4-propylphenyl)methyl]butane-1,3-diamine
CID 115200583
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
3-[(4-propylphenyl)methylamino]propan-1-ol
CID 94681283
2-[(4-propylphenyl)methylamino]ethanethiol
CID 115223914
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852
N-propyl-3-(4-propylphenyl)propan-1-amine
CID 64503973
N-ethyl-4-(4-propylphenyl)butan-1-amine
CID 65305630
N-[[4-(4-propylphenyl)phenyl]methyl]ethanamine
CID 63424945
1-N,1-N,4-trimethyl-1-(4-propylphenyl)pentane-1,4-diamine
CID 116905803
3,3-dimethyl-5-(4-propylphenyl)pentan-1-amine
CID 65300566

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine?
The IUPAC name of 4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine (CID 115205314) is 4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine.
What is the SMILES notation for 4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine?
The canonical SMILES for 4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine is CCCc1ccc(CNCCCC(C)(C)N)cc1.
What is the InChIKey of 4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine?
The InChIKey is MDRSCBNESCAALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-4-6-14-7-9-15(10-8-14)13-18-12-5-11-16(2,3)17/h7-10,18H,4-6,11-13,17H2,1-3H3.
What are the key properties of 4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine?
4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-[(4-propylphenyl)methyl]pentane-1,4-diamine is sourced from PubChem (CID 115205314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).