N-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane

C31H43N3O — CID 143692856

IUPACN-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane
SMILESCC.CN(CC1CC(CN(C)c2ccccc2)CC(CN(O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C29H37N3O.C2H6/c1-30(27-12-6-3-7-13-27)21-24-18-25(22-31(2)28-14-8-4-9-15-28)20-26(19-24)23-32(33)29-16-10-5-11-17-29;1-2/h3-17,24-26,33H,18-23H2,1-2H3;1-2H3
InChIKeyRNRSDNOJXAOUIH-UHFFFAOYSA-N
MW473.71 g/mol
LogP7.21
Rot. Bonds9

About N-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane

N-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane (PubChem CID 143692856) has the molecular formula C31H43N3O and a molecular weight of 473.71 g/mol. Its IUPAC name is N-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane.

Molecular Properties

Compound NameN-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane
PubChem CID143692856
Molecular FormulaC31H43N3O
Molecular Weight473.71 g/mol
Exact Mass473.34
IUPAC NameN-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane
SMILESCC.CN(CC1CC(CN(C)c2ccccc2)CC(CN(O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C29H37N3O.C2H6/c1-30(27-12-6-3-7-13-27)21-24-18-25(22-31(2)28-14-8-4-9-15-28)20-26(19-24)23-32(33)29-16-10-5-11-17-29;1-2/h3-17,24-26,33H,18-23H2,1-2H3;1-2H3
InChIKeyRNRSDNOJXAOUIH-UHFFFAOYSA-N
XLogP7.21
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.71
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(oxetan-3-ylmethyl)aniline
CID 130694307
N-[(3-aminocyclopentyl)methyl]-N-methylaniline
CID 66008204
N-[(3-aminocyclobutyl)methyl]-N-methyl-4-phenylaniline
CID 115213933
N-methyl-N-[[(2R)-oxiran-2-yl]methyl]aniline
CID 38989172
1-[4-[(N-methylanilino)methyl]piperidin-1-yl]butan-1-one
CID 141371316
N-[(3-aminocyclobutyl)methyl]-N-methylnaphthalen-2-amine
CID 115214015
N-[(3-aminocyclobutyl)methyl]-4-tert-butyl-N-methylaniline
CID 115213893
ethane;N,N,N'-trimethyl-N'-phenylethane-1,2-diamine
CID 177320801
(N-methylanilino)phosphanium
CID 163691673
2-[(N-methylanilino)methyl]-4-propylcyclohexan-1-one
CID 62612678
4-[azetidin-3-ylmethyl(methyl)amino]phenol
CID 84664189
1-[4-[cyclopropylmethyl(methyl)amino]phenyl]ethanone
CID 60967715

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane?
The IUPAC name of N-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane (CID 143692856) is N-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane.
What is the SMILES notation for N-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane?
The canonical SMILES for N-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane is CC.CN(CC1CC(CN(C)c2ccccc2)CC(CN(O)c2ccccc2)C1)c1ccccc1.
What is the InChIKey of N-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane?
The InChIKey is RNRSDNOJXAOUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O.C2H6/c1-30(27-12-6-3-7-13-27)21-24-18-25(22-31(2)28-14-8-4-9-15-28)20-26(19-24)23-32(33)29-16-10-5-11-17-29;1-2/h3-17,24-26,33H,18-23H2,1-2H3;1-2H3.
What are the key properties of N-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane?
N-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane has a molecular weight of 473.71 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis[(N-methylanilino)methyl]cyclohexyl]methyl]-N-phenylhydroxylamine;ethane is sourced from PubChem (CID 143692856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).