N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline

C17H30N2O — CID 81057034

IUPACN,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline
SMILESCc1cc(N(C)CCOC(C)C)ccc1CNC(C)C
InChIInChI=1S/C17H30N2O/c1-13(2)18-12-16-7-8-17(11-15(16)5)19(6)9-10-20-14(3)4/h7-8,11,13-14,18H,9-10,12H2,1-6H3
InChIKeyHZTHSWHLHFTEKM-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.35
Rot. Bonds8

About N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline

N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline (PubChem CID 81057034) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline.

Molecular Properties

Compound NameN,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline
PubChem CID81057034
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC NameN,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline
SMILESCc1cc(N(C)CCOC(C)C)ccc1CNC(C)C
InChIInChI=1S/C17H30N2O/c1-13(2)18-12-16-7-8-17(11-15(16)5)19(6)9-10-20-14(3)4/h7-8,11,13-14,18H,9-10,12H2,1-6H3
InChIKeyHZTHSWHLHFTEKM-UHFFFAOYSA-N
XLogP3.35
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.35
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'}

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Related Compounds

N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 112662242
N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline
CID 62135683
2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid
CID 81056950
1-N,4-dimethyl-1-N-(2-propan-2-yloxyethyl)benzene-1,3-diamine
CID 81059168
N,3-dimethyl-N-(2-methylphenyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63552513
2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide
CID 62130131
N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63713320
N,3-dimethyl-4-(methylaminomethyl)-N-(3-methylbutyl)aniline
CID 62135727
N-ethyl-3-methyl-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]aniline
CID 62134843
4-(aminomethyl)-N-methyl-N-(2-propan-2-yloxyethyl)-3-(trifluoromethyl)aniline
CID 81053579
2-[3-methyl-N-pentan-3-yl-4-[(propan-2-ylamino)methyl]anilino]ethanol
CID 62130474
N-methyl-6-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)pyridin-2-amine
CID 81075076

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline?
The IUPAC name of N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline (CID 81057034) is N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline.
What is the SMILES notation for N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline?
The canonical SMILES for N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline is Cc1cc(N(C)CCOC(C)C)ccc1CNC(C)C.
What is the InChIKey of N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline?
The InChIKey is HZTHSWHLHFTEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-13(2)18-12-16-7-8-17(11-15(16)5)19(6)9-10-20-14(3)4/h7-8,11,13-14,18H,9-10,12H2,1-6H3.
What are the key properties of N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline?
N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline has a molecular weight of 278.44 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-4-[(propan-2-ylamino)methyl]-N-(2-propan-2-yloxyethyl)aniline is sourced from PubChem (CID 81057034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).