N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine

C17H31N3 — CID 107445154

IUPACN'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine
SMILESCCN(CC)Cc1ccccc1NCCNC(C)(C)C
InChIInChI=1S/C17H31N3/c1-6-20(7-2)14-15-10-8-9-11-16(15)18-12-13-19-17(3,4)5/h8-11,18-19H,6-7,12-14H2,1-5H3
InChIKeyHESWQYWGCZCEIG-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.33
Rot. Bonds8

About N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine

N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine (PubChem CID 107445154) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine
PubChem CID107445154
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine
SMILESCCN(CC)Cc1ccccc1NCCNC(C)(C)C
InChIInChI=1S/C17H31N3/c1-6-20(7-2)14-15-10-8-9-11-16(15)18-12-13-19-17(3,4)5/h8-11,18-19H,6-7,12-14H2,1-5H3
InChIKeyHESWQYWGCZCEIG-UHFFFAOYSA-N
XLogP3.33
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine
CID 107444667
2-(diethylaminomethyl)-N-heptylaniline
CID 43729328
2-(diethylaminomethyl)-N-methylaniline
CID 23009383
2-(diethylaminomethyl)-N-(2-methylpropyl)aniline
CID 43729309
N'-tert-butyl-N-[2-(2-methoxyethyl)phenyl]ethane-1,2-diamine
CID 107446264
N-[[2-(2,2-diethylhydrazinyl)phenyl]methyl]-N-ethylethanamine
CID 101120062
N-(cyclopentylmethyl)-2-(diethylaminomethyl)aniline
CID 55034710
2-(diethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 43729313
2-(diethylaminomethyl)-N-(oxan-4-ylmethyl)aniline
CID 62386684
[5-[[2-(diethylaminomethyl)anilino]methyl]furan-2-yl]methanol
CID 64580557
2-(diethylaminomethyl)-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399592
3-[[2-(diethylaminomethyl)anilino]methyl]phenol
CID 43729325

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine (CID 107445154) is N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine is CCN(CC)Cc1ccccc1NCCNC(C)(C)C.
What is the InChIKey of N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine?
The InChIKey is HESWQYWGCZCEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-6-20(7-2)14-15-10-8-9-11-16(15)18-12-13-19-17(3,4)5/h8-11,18-19H,6-7,12-14H2,1-5H3.
What are the key properties of N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine?
N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine has a molecular weight of 277.46 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 107445154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).