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

C16H28N2 — CID 115201234

IUPACN'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine
SMILESCc1cc(C(C)(C)C)ccc1CNCCCCN
InChIInChI=1S/C16H28N2/c1-13-11-15(16(2,3)4)8-7-14(13)12-18-10-6-5-9-17/h7-8,11,18H,5-6,9-10,12,17H2,1-4H3
InChIKeyJTGJWZWPCKBOAP-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.12
Rot. Bonds6

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

N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine (PubChem CID 115201234) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine
PubChem CID115201234
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine
SMILESCc1cc(C(C)(C)C)ccc1CNCCCCN
InChIInChI=1S/C16H28N2/c1-13-11-15(16(2,3)4)8-7-14(13)12-18-10-6-5-9-17/h7-8,11,18H,5-6,9-10,12,17H2,1-4H3
InChIKeyJTGJWZWPCKBOAP-UHFFFAOYSA-N
XLogP3.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.12
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

1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine
CID 115203855
N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine
CID 115201190
N-[(4-tert-butyl-2-methylphenyl)methyl]ethanamine
CID 82470206
2-[(2-aminoethylamino)methyl]-4-tert-butylphenol
CID 12761847
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201587
N'-[(4,5-dimethoxy-2-methylphenyl)methyl]butane-1,4-diamine
CID 115201222
1-N-[(4-tert-butyl-2-methylphenyl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222275
N'-[(4-methoxy-2,5-dimethylphenyl)methyl]butane-1,4-diamine
CID 115201196
N'-(4-tert-butyl-2,6-dimethylphenyl)butane-1,4-diamine
CID 115201007
1-(4-tert-butyl-2-methylphenyl)-N-methylmethanamine;molecular hydrogen
CID 176703161
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
N'-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,4-diamine
CID 115201423

Frequently Asked Questions

What is the IUPAC name of N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine (CID 115201234) is N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine is Cc1cc(C(C)(C)C)ccc1CNCCCCN.
What is the InChIKey of N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine?
The InChIKey is JTGJWZWPCKBOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-13-11-15(16(2,3)4)8-7-14(13)12-18-10-6-5-9-17/h7-8,11,18H,5-6,9-10,12,17H2,1-4H3.
What are the key properties of N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine?
N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 115201234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).