1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine

C17H30N2 — CID 115203855

IUPAC1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine
SMILESCc1cc(C(C)(C)C)ccc1CNCCCC(C)N
InChIInChI=1S/C17H30N2/c1-13-11-16(17(3,4)5)9-8-15(13)12-19-10-6-7-14(2)18/h8-9,11,14,19H,6-7,10,12,18H2,1-5H3
InChIKeyZTCAKUOJDIRPAM-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.51
Rot. Bonds6

About 1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine

1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine (PubChem CID 115203855) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine.

Molecular Properties

Compound Name1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine
PubChem CID115203855
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine
SMILESCc1cc(C(C)(C)C)ccc1CNCCCC(C)N
InChIInChI=1S/C17H30N2/c1-13-11-16(17(3,4)5)9-8-15(13)12-19-10-6-7-14(2)18/h8-9,11,14,19H,6-7,10,12,18H2,1-5H3
InChIKeyZTCAKUOJDIRPAM-UHFFFAOYSA-N
XLogP3.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.51
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

N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine
CID 115201234
1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine
CID 115203847
N-[(4-tert-butyl-2-methylphenyl)methyl]ethanamine
CID 82470206
5-[(2,4-dimethylphenyl)methylamino]pentan-2-ol
CID 107267917
2-amino-N-[(4-tert-butyl-2-methylphenyl)methyl]propanamide
CID 115152398
1-N-[(4-tert-butyl-2-methylphenyl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222275
1-N-[2-(5-tert-butyl-2-methylphenyl)ethyl]propane-1,2-diamine
CID 115196764
1-(4-tert-butyl-2-methylphenyl)-N-methylmethanamine;molecular hydrogen
CID 176703161
1-N-[(4-ethylphenyl)methyl]pentane-1,4-diamine
CID 115203780
2-amino-N-[2-(4-tert-butyl-2-methylphenyl)ethyl]propanamide
CID 115152518
1-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]pentane-1,4-diamine
CID 115204032
2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile
CID 115253828

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine?
The IUPAC name of 1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine (CID 115203855) is 1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine.
What is the SMILES notation for 1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine?
The canonical SMILES for 1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine is Cc1cc(C(C)(C)C)ccc1CNCCCC(C)N.
What is the InChIKey of 1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine?
The InChIKey is ZTCAKUOJDIRPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-13-11-16(17(3,4)5)9-8-15(13)12-19-10-6-7-14(2)18/h8-9,11,14,19H,6-7,10,12,18H2,1-5H3.
What are the key properties of 1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine?
1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine has a molecular weight of 262.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine is sourced from PubChem (CID 115203855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).