3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine

C17H29ClN2 — CID 43830777

IUPAC3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine
SMILESCCC(N(CC)CC)C(N)(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C17H29ClN2/c1-6-16(20(7-2)8-3)17(19,13(4)5)14-9-11-15(18)12-10-14/h9-13,16H,6-8,19H2,1-5H3
InChIKeyYTROTJBCEVXSLC-UHFFFAOYSA-N
MW296.89 g/mol
LogP4.27
Rot. Bonds7

About 3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine

3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine (PubChem CID 43830777) has the molecular formula C17H29ClN2 and a molecular weight of 296.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine
PubChem CID43830777
Molecular FormulaC17H29ClN2
Molecular Weight296.89 g/mol
Exact Mass296.20
IUPAC Name3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine
SMILESCCC(N(CC)CC)C(N)(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C17H29ClN2/c1-6-16(20(7-2)8-3)17(19,13(4)5)14-9-11-15(18)12-10-14/h9-13,16H,6-8,19H2,1-5H3
InChIKeyYTROTJBCEVXSLC-UHFFFAOYSA-N
XLogP4.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.89
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine?
The IUPAC name of 3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine (CID 43830777) is 3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine.
What is the SMILES notation for 3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine?
The canonical SMILES for 3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine is CCC(N(CC)CC)C(N)(c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine?
The InChIKey is YTROTJBCEVXSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2/c1-6-16(20(7-2)8-3)17(19,13(4)5)14-9-11-15(18)12-10-14/h9-13,16H,6-8,19H2,1-5H3.
What are the key properties of 3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine?
3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine has a molecular weight of 296.89 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-N,4-N-diethyl-2-methylhexane-3,4-diamine is sourced from PubChem (CID 43830777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).