N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine

C16H28N2 — CID 115205898

IUPACN'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine
SMILESCCNCCN(C)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C16H28N2/c1-5-14(3)16-9-7-15(8-10-16)13-18(4)12-11-17-6-2/h7-10,14,17H,5-6,11-13H2,1-4H3
InChIKeyICQFZOVBIPDPNS-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.24
Rot. Bonds8

About N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine

N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine (PubChem CID 115205898) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine
PubChem CID115205898
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine
SMILESCCNCCN(C)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C16H28N2/c1-5-14(3)16-9-7-15(8-10-16)13-18(4)12-11-17-6-2/h7-10,14,17H,5-6,11-13H2,1-4H3
InChIKeyICQFZOVBIPDPNS-UHFFFAOYSA-N
XLogP3.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
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-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine
CID 115214911
[(4-butan-2-ylphenyl)methyl-methylamino]methanol
CID 115229112
N-[[4-[1-(ethylamino)propan-2-yl]phenyl]methyl]-N,2-dimethylbutan-1-amine
CID 105346933
2-[(4-butan-2-ylphenyl)methyl-methylamino]acetamide
CID 115259965
N-[[4-[1-(ethylamino)propan-2-yl]phenyl]methyl]-N-methylbutan-2-amine
CID 105346750
N-[(4-butan-2-ylphenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166354
N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-N-methylbutan-1-amine
CID 105346574
N'-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62413226
1-[[(4-butan-2-ylphenyl)methyl-methylamino]methyl]cyclopropan-1-amine
CID 115256771
N'-[(4-bromophenyl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62412779
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62411649
6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol
CID 54144171

Frequently Asked Questions

What is the IUPAC name of N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine (CID 115205898) is N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine is CCNCCN(C)Cc1ccc(C(C)CC)cc1.
What is the InChIKey of N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine?
The InChIKey is ICQFZOVBIPDPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-14(3)16-9-7-15(8-10-16)13-18(4)12-11-17-6-2/h7-10,14,17H,5-6,11-13H2,1-4H3.
What are the key properties of N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine?
N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 115205898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).