N,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline

C24H42N2O — CID 3749065

IUPACN,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline
SMILESCC(C)CCC1(CCNCc2ccc(N(C)C)cc2)CCOC(C(C)C)C1
InChIInChI=1S/C24H42N2O/c1-19(2)11-12-24(14-16-27-23(17-24)20(3)4)13-15-25-18-21-7-9-22(10-8-21)26(5)6/h7-10,19-20,23,25H,11-18H2,1-6H3
InChIKeyNWJCQRQGIZSGST-UHFFFAOYSA-N
MW374.61 g/mol
LogP5.49
Rot. Bonds10

About N,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline

N,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline (PubChem CID 3749065) has the molecular formula C24H42N2O and a molecular weight of 374.61 g/mol. Its IUPAC name is N,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline
PubChem CID3749065
Molecular FormulaC24H42N2O
Molecular Weight374.61 g/mol
Exact Mass374.33
IUPAC NameN,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline
SMILESCC(C)CCC1(CCNCc2ccc(N(C)C)cc2)CCOC(C(C)C)C1
InChIInChI=1S/C24H42N2O/c1-19(2)11-12-24(14-16-27-23(17-24)20(3)4)13-15-25-18-21-7-9-22(10-8-21)26(5)6/h7-10,19-20,23,25H,11-18H2,1-6H3
InChIKeyNWJCQRQGIZSGST-UHFFFAOYSA-N
XLogP5.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 55.49
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-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline (CID 3749065) is N,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline is CC(C)CCC1(CCNCc2ccc(N(C)C)cc2)CCOC(C(C)C)C1.
What is the InChIKey of N,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline?
The InChIKey is NWJCQRQGIZSGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O/c1-19(2)11-12-24(14-16-27-23(17-24)20(3)4)13-15-25-18-21-7-9-22(10-8-21)26(5)6/h7-10,19-20,23,25H,11-18H2,1-6H3.
What are the key properties of N,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline?
N,N-dimethyl-4-[[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline has a molecular weight of 374.61 g/mol, XLogP of 5.49, 10 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-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethylamino]methyl]aniline is sourced from PubChem (CID 3749065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).