N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline

C26H38N2O — CID 2965336

IUPACN,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline
SMILESCc1ccc(C2(CCNCc3ccc(N(C)C)cc3)CCOC(C(C)C)C2)cc1
InChIInChI=1S/C26H38N2O/c1-20(2)25-18-26(15-17-29-25,23-10-6-21(3)7-11-23)14-16-27-19-22-8-12-24(13-9-22)28(4)5/h6-13,20,25,27H,14-19H2,1-5H3
InChIKeyPASVNSLWOIJXES-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.31
Rot. Bonds8

About N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline

N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline (PubChem CID 2965336) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline
PubChem CID2965336
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC NameN,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline
SMILESCc1ccc(C2(CCNCc3ccc(N(C)C)cc3)CCOC(C(C)C)C2)cc1
InChIInChI=1S/C26H38N2O/c1-20(2)25-18-26(15-17-29-25,23-10-6-21(3)7-11-23)14-16-27-19-22-8-12-24(13-9-22)28(4)5/h6-13,20,25,27H,14-19H2,1-5H3
InChIKeyPASVNSLWOIJXES-UHFFFAOYSA-N
XLogP5.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline (CID 2965336) is N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline is Cc1ccc(C2(CCNCc3ccc(N(C)C)cc3)CCOC(C(C)C)C2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline?
The InChIKey is PASVNSLWOIJXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-20(2)25-18-26(15-17-29-25,23-10-6-21(3)7-11-23)14-16-27-19-22-8-12-24(13-9-22)28(4)5/h6-13,20,25,27H,14-19H2,1-5H3.
What are the key properties of N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline?
N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline has a molecular weight of 394.60 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline is sourced from PubChem (CID 2965336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).