1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine

C17H31N3 — CID 83963008

IUPAC1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine
SMILESCCN(CC)CCc1ccc(NCC(N)C(C)C)cc1
InChIInChI=1S/C17H31N3/c1-5-20(6-2)12-11-15-7-9-16(10-8-15)19-13-17(18)14(3)4/h7-10,14,17,19H,5-6,11-13,18H2,1-4H3
InChIKeyVLILSCILGHJPTR-UHFFFAOYSA-N
MW277.46 g/mol
LogP2.97
Rot. Bonds9

About 1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine

1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine (PubChem CID 83963008) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine
PubChem CID83963008
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine
SMILESCCN(CC)CCc1ccc(NCC(N)C(C)C)cc1
InChIInChI=1S/C17H31N3/c1-5-20(6-2)12-11-15-7-9-16(10-8-15)19-13-17(18)14(3)4/h7-10,14,17,19H,5-6,11-13,18H2,1-4H3
InChIKeyVLILSCILGHJPTR-UHFFFAOYSA-N
XLogP2.97
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[4-[(dimethylamino)methyl]phenyl]-3-methylbutane-1,2-diamine
CID 83962526
1-N-(4-fluorophenyl)-3-methylbutane-1,2-diamine
CID 83955072
1-N-(4-bromophenyl)-3-methylbutane-1,2-diamine
CID 83951307
(2R)-3-methyl-1-N-phenylbutane-1,2-diamine
CID 89354678
1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961932
4-[2-(diethylamino)ethyl]-N-(3-phenylpropyl)aniline
CID 83963050
N,N-diethyl-2-(4-propan-2-ylphenyl)ethanamine
CID 138483696
3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine
CID 83945808
4-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)aniline
CID 115876906
N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 107913689
4-[2-(diethylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline
CID 83963038
N-[4-(aminomethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 22693574

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine?
The IUPAC name of 1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine (CID 83963008) is 1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine is CCN(CC)CCc1ccc(NCC(N)C(C)C)cc1.
What is the InChIKey of 1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine?
The InChIKey is VLILSCILGHJPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-5-20(6-2)12-11-15-7-9-16(10-8-15)19-13-17(18)14(3)4/h7-10,14,17,19H,5-6,11-13,18H2,1-4H3.
What are the key properties of 1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine?
1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine has a molecular weight of 277.46 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine is sourced from PubChem (CID 83963008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).