4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline

C28H38N4 — CID 174940445

IUPAC4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline
SMILESCC(C)CNc1ccc(-c2c(CN)ccc(CN)c2-c2ccc(NCC(C)C)cc2)cc1
InChIInChI=1S/C28H38N4/c1-19(2)17-31-25-11-7-21(8-12-25)27-23(15-29)5-6-24(16-30)28(27)22-9-13-26(14-10-22)32-18-20(3)4/h5-14,19-20,31-32H,15-18,29-30H2,1-4H3
InChIKeyHJWRAWHITHZRQK-UHFFFAOYSA-N
MW430.64 g/mol
LogP6.07
Rot. Bonds10

About 4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline

4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline (PubChem CID 174940445) has the molecular formula C28H38N4 and a molecular weight of 430.64 g/mol. Its IUPAC name is 4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline.

Molecular Properties

Compound Name4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline
PubChem CID174940445
Molecular FormulaC28H38N4
Molecular Weight430.64 g/mol
Exact Mass430.31
IUPAC Name4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline
SMILESCC(C)CNc1ccc(-c2c(CN)ccc(CN)c2-c2ccc(NCC(C)C)cc2)cc1
InChIInChI=1S/C28H38N4/c1-19(2)17-31-25-11-7-21(8-12-25)27-23(15-29)5-6-24(16-30)28(27)22-9-13-26(14-10-22)32-18-20(3)4/h5-14,19-20,31-32H,15-18,29-30H2,1-4H3
InChIKeyHJWRAWHITHZRQK-UHFFFAOYSA-N
XLogP6.07
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline?
The IUPAC name of 4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline (CID 174940445) is 4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline.
What is the SMILES notation for 4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline?
The canonical SMILES for 4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline is CC(C)CNc1ccc(-c2c(CN)ccc(CN)c2-c2ccc(NCC(C)C)cc2)cc1.
What is the InChIKey of 4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline?
The InChIKey is HJWRAWHITHZRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4/c1-19(2)17-31-25-11-7-21(8-12-25)27-23(15-29)5-6-24(16-30)28(27)22-9-13-26(14-10-22)32-18-20(3)4/h5-14,19-20,31-32H,15-18,29-30H2,1-4H3.
What are the key properties of 4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline?
4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline has a molecular weight of 430.64 g/mol, XLogP of 6.07, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(aminomethyl)-2-[4-(2-methylpropylamino)phenyl]phenyl]-N-(2-methylpropyl)aniline is sourced from PubChem (CID 174940445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).