(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine

C26H39ClN2 — CID 58597938

IUPAC(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine
SMILESCC(C)Cc1cccc(CN(Cc2ccccc2Cl)[C@H](CN(C)C)C(C)(C)C)c1
InChIInChI=1S/C26H39ClN2/c1-20(2)15-21-11-10-12-22(16-21)17-29(18-23-13-8-9-14-24(23)27)25(19-28(6)7)26(3,4)5/h8-14,16,20,25H,15,17-19H2,1-7H3/t25-/m1/s1
InChIKeyANWNRLQBDDHEEK-RUZDIDTESA-N
MW415.07 g/mol
LogP6.52
Rot. Bonds9

About (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine

(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine (PubChem CID 58597938) has the molecular formula C26H39ClN2 and a molecular weight of 415.07 g/mol. Its IUPAC name is (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine
PubChem CID58597938
Molecular FormulaC26H39ClN2
Molecular Weight415.07 g/mol
Exact Mass414.28
IUPAC Name(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine
SMILESCC(C)Cc1cccc(CN(Cc2ccccc2Cl)[C@H](CN(C)C)C(C)(C)C)c1
InChIInChI=1S/C26H39ClN2/c1-20(2)15-21-11-10-12-22(16-21)17-29(18-23-13-8-9-14-24(23)27)25(19-28(6)7)26(3,4)5/h8-14,16,20,25H,15,17-19H2,1-7H3/t25-/m1/s1
InChIKeyANWNRLQBDDHEEK-RUZDIDTESA-N
XLogP6.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.07
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine?
The IUPAC name of (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine (CID 58597938) is (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine is CC(C)Cc1cccc(CN(Cc2ccccc2Cl)[C@H](CN(C)C)C(C)(C)C)c1.
What is the InChIKey of (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine?
The InChIKey is ANWNRLQBDDHEEK-RUZDIDTESA-N. The full InChI is InChI=1S/C26H39ClN2/c1-20(2)15-21-11-10-12-22(16-21)17-29(18-23-13-8-9-14-24(23)27)25(19-28(6)7)26(3,4)5/h8-14,16,20,25H,15,17-19H2,1-7H3/t25-/m1/s1.
What are the key properties of (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine?
(2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine has a molecular weight of 415.07 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(2-chlorophenyl)methyl]-1-N,1-N,3,3-tetramethyl-2-N-[[3-(2-methylpropyl)phenyl]methyl]butane-1,2-diamine is sourced from PubChem (CID 58597938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).