N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine

C16H28N2 — CID 115201433

IUPACN'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine
SMILESCc1ccc(C(C)C)cc1CCNCCCCN
InChIInChI=1S/C16H28N2/c1-13(2)15-7-6-14(3)16(12-15)8-11-18-10-5-4-9-17/h6-7,12-13,18H,4-5,8-11,17H2,1-3H3
InChIKeyWJAOPIDUAISUSA-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.99
Rot. Bonds8

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

N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine (PubChem CID 115201433) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine
PubChem CID115201433
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine
SMILESCc1ccc(C(C)C)cc1CCNCCCCN
InChIInChI=1S/C16H28N2/c1-13(2)15-7-6-14(3)16(12-15)8-11-18-10-5-4-9-17/h6-7,12-13,18H,4-5,8-11,17H2,1-3H3
InChIKeyWJAOPIDUAISUSA-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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-(2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 96657410
1-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]pentane-1,4-diamine
CID 115204032
N-ethyl-N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]ethane-1,2-diamine
CID 115206022
N'-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,4-diamine
CID 115201423
1-[[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]methyl]cyclopropan-1-amine
CID 115256942
N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine
CID 58965144
1-N-[(2-methyl-5-propan-2-ylphenyl)methyl]pentane-1,4-diamine
CID 115203847
N-methyl-N'-[(2-methyl-5-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 115197860
(E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid
CID 115237295
2-amino-3-hydroxy-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 115180083
N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]cyclopentanamine
CID 96662680
4-[(2-methyl-5-propan-2-ylphenyl)methylamino]butanenitrile
CID 115231720

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine?
The IUPAC name of N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine (CID 115201433) is N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine?
The canonical SMILES for N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine is Cc1ccc(C(C)C)cc1CCNCCCCN.
What is the InChIKey of N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine?
The InChIKey is WJAOPIDUAISUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-13(2)15-7-6-14(3)16(12-15)8-11-18-10-5-4-9-17/h6-7,12-13,18H,4-5,8-11,17H2,1-3H3.
What are the key properties of N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine?
N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine has a molecular weight of 248.41 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 115201433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).