bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone

C29H32N2O3 — CID 175245345

IUPACbis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone
SMILESCOc1ccc(C2(CN)C=CC(C(=O)C3=CCC(CN)(c4ccc(OC)cc4)C=C3)=CC2)cc1
InChIInChI=1S/C29H32N2O3/c1-33-25-7-3-23(4-8-25)28(19-30)15-11-21(12-16-28)27(32)22-13-17-29(20-31,18-14-22)24-5-9-26(34-2)10-6-24/h3-15,17H,16,18-20,30-31H2,1-2H3
InChIKeyKUJIFPLHUUTBCI-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.14
Rot. Bonds8

About bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone

bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone (PubChem CID 175245345) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone.

Molecular Properties

Compound Namebis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone
PubChem CID175245345
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Namebis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone
SMILESCOc1ccc(C2(CN)C=CC(C(=O)C3=CCC(CN)(c4ccc(OC)cc4)C=C3)=CC2)cc1
InChIInChI=1S/C29H32N2O3/c1-33-25-7-3-23(4-8-25)28(19-30)15-11-21(12-16-28)27(32)22-13-17-29(20-31,18-14-22)24-5-9-26(34-2)10-6-24/h3-15,17H,16,18-20,30-31H2,1-2H3
InChIKeyKUJIFPLHUUTBCI-UHFFFAOYSA-N
XLogP4.14
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-(4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]methanol
CID 141234694
diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate
CID 102483700
(1S)-2,2-bis(4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 129362220
ethyl N-[1-(4-methoxyphenyl)cyclopropyl]carbamate
CID 113091172
N-ethyl-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 110487274
1-(aminomethyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 80588402
[1-(aminomethyl)-2-ethyl-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 55148646
[(1R)-2-(4-methoxyphenyl)-2-propan-2-ylcyclopropyl]methanamine
CID 105474852
(1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858405
3-amino-N-[1-(4-methoxyphenyl)cyclohexyl]propanamide
CID 110478988
1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 53016794
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706

Frequently Asked Questions

What is the IUPAC name of bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone?
The IUPAC name of bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone (CID 175245345) is bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone.
What is the SMILES notation for bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone?
The canonical SMILES for bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone is COc1ccc(C2(CN)C=CC(C(=O)C3=CCC(CN)(c4ccc(OC)cc4)C=C3)=CC2)cc1.
What is the InChIKey of bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone?
The InChIKey is KUJIFPLHUUTBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-33-25-7-3-23(4-8-25)28(19-30)15-11-21(12-16-28)27(32)22-13-17-29(20-31,18-14-22)24-5-9-26(34-2)10-6-24/h3-15,17H,16,18-20,30-31H2,1-2H3.
What are the key properties of bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone?
bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone has a molecular weight of 456.59 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]methanone is sourced from PubChem (CID 175245345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).