1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine

C16H28N2 — CID 115203847

IUPAC1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine
SMILESCc1ccc(C(C)C)cc1CNCCCC(C)N
InChIInChI=1S/C16H28N2/c1-12(2)15-8-7-13(3)16(10-15)11-18-9-5-6-14(4)17/h7-8,10,12,14,18H,5-6,9,11,17H2,1-4H3
InChIKeyATLTUUPYKGIQLT-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.34
Rot. Bonds7

About 1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine

1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine (PubChem CID 115203847) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine.

Molecular Properties

Compound Name1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine
PubChem CID115203847
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine
SMILESCc1ccc(C(C)C)cc1CNCCCC(C)N
InChIInChI=1S/C16H28N2/c1-12(2)15-8-7-13(3)16(10-15)11-18-9-5-6-14(4)17/h7-8,10,12,14,18H,5-6,9,11,17H2,1-4H3
InChIKeyATLTUUPYKGIQLT-UHFFFAOYSA-N
XLogP3.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.34
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-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]pentane-1,4-diamine
CID 115204032
N-methyl-N'-[(2-methyl-5-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 115197860
4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile
CID 115231720
N-[(2-methyl-5-propan-2-ylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206474
2-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propan-1-amine
CID 143689157
1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine
CID 115203855
N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine
CID 115201433
3-[(2-methyl-5-propan-2-ylphenyl)methylamino]propane-1,2-diol
CID 115122127
1-N-[(4-ethylphenyl)methyl]pentane-1,4-diamine
CID 115203780
4-(2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 96657410
(2-methyl-5-propan-2-ylphenyl)methanethiol
CID 21131530
2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde
CID 87494149

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine?
The IUPAC name of 1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine (CID 115203847) is 1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine.
What is the SMILES notation for 1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine?
The canonical SMILES for 1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine is Cc1ccc(C(C)C)cc1CNCCCC(C)N.
What is the InChIKey of 1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine?
The InChIKey is ATLTUUPYKGIQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-12(2)15-8-7-13(3)16(10-15)11-18-9-5-6-14(4)17/h7-8,10,12,14,18H,5-6,9,11,17H2,1-4H3.
What are the key properties of 1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine?
1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine is sourced from PubChem (CID 115203847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).