[4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine

C28H28Cl2N2 — CID 66822022

IUPAC[4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine
SMILESNCC1=CCC(CN)(Cc2cccc(C(Cl)(c3ccccc3)c3ccccc3)c2Cl)C=C1
InChIInChI=1S/C28H28Cl2N2/c29-26-22(18-27(20-32)16-14-21(19-31)15-17-27)8-7-13-25(26)28(30,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16H,17-20,31-32H2
InChIKeyQGMOXDKABOJJKX-UHFFFAOYSA-N
MW463.45 g/mol
LogP6.20
Rot. Bonds7

About [4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine

[4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine (PubChem CID 66822022) has the molecular formula C28H28Cl2N2 and a molecular weight of 463.45 g/mol. Its IUPAC name is [4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine.

Molecular Properties

Compound Name[4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine
PubChem CID66822022
Molecular FormulaC28H28Cl2N2
Molecular Weight463.45 g/mol
Exact Mass462.16
IUPAC Name[4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine
SMILESNCC1=CCC(CN)(Cc2cccc(C(Cl)(c3ccccc3)c3ccccc3)c2Cl)C=C1
InChIInChI=1S/C28H28Cl2N2/c29-26-22(18-27(20-32)16-14-21(19-31)15-17-27)8-7-13-25(26)28(30,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16H,17-20,31-32H2
InChIKeyQGMOXDKABOJJKX-UHFFFAOYSA-N
XLogP6.20
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine?
The IUPAC name of [4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine (CID 66822022) is [4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine.
What is the SMILES notation for [4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine?
The canonical SMILES for [4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine is NCC1=CCC(CN)(Cc2cccc(C(Cl)(c3ccccc3)c3ccccc3)c2Cl)C=C1.
What is the InChIKey of [4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine?
The InChIKey is QGMOXDKABOJJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2/c29-26-22(18-27(20-32)16-14-21(19-31)15-17-27)8-7-13-25(26)28(30,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16H,17-20,31-32H2.
What are the key properties of [4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine?
[4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine has a molecular weight of 463.45 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-4-[[2-chloro-3-[chloro(diphenyl)methyl]phenyl]methyl]cyclohexa-1,5-dien-1-yl]methanamine is sourced from PubChem (CID 66822022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).