N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline

C18H30N2O — CID 61432333

IUPACN-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline
SMILESCCCNC(C)c1ccc(N(C)CC2CCCCO2)cc1
InChIInChI=1S/C18H30N2O/c1-4-12-19-15(2)16-8-10-17(11-9-16)20(3)14-18-7-5-6-13-21-18/h8-11,15,18-19H,4-7,12-14H2,1-3H3
InChIKeyYECZCBXMKXERTJ-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.75
Rot. Bonds7

About N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline

N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline (PubChem CID 61432333) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline.

Molecular Properties

Compound NameN-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline
PubChem CID61432333
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC NameN-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline
SMILESCCCNC(C)c1ccc(N(C)CC2CCCCO2)cc1
InChIInChI=1S/C18H30N2O/c1-4-12-19-15(2)16-8-10-17(11-9-16)20(3)14-18-7-5-6-13-21-18/h8-11,15,18-19H,4-7,12-14H2,1-3H3
InChIKeyYECZCBXMKXERTJ-UHFFFAOYSA-N
XLogP3.75
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.75
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-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 61432168
N-methyl-N-(oxolan-2-ylmethyl)-6-[1-(propylamino)propyl]pyridin-3-amine
CID 115939352
4-[(1R)-1-aminopropyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114066089
4-[1-(ethylamino)ethyl]-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 61432233
4-(ethylaminomethyl)-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 61432121
6-[1-(ethylamino)ethyl]-N-methyl-N-(oxolan-2-ylmethyl)pyridin-3-amine
CID 83122915
4-(aminomethyl)-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 43591832
(1R)-1-[5-[methyl(oxan-2-ylmethyl)amino]-2-pyridinyl]propan-1-ol
CID 103938475
1-(4-iodophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 55014093
1-(3,4-difluorophenyl)-N-[2-(oxan-2-yl)ethyl]ethanamine
CID 103983538
N-methyl-N-pentyl-4-[1-(propylamino)ethyl]aniline
CID 43295026
4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 63712227

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline?
The IUPAC name of N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline (CID 61432333) is N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline.
What is the SMILES notation for N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline?
The canonical SMILES for N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline is CCCNC(C)c1ccc(N(C)CC2CCCCO2)cc1.
What is the InChIKey of N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline?
The InChIKey is YECZCBXMKXERTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-4-12-19-15(2)16-8-10-17(11-9-16)20(3)14-18-7-5-6-13-21-18/h8-11,15,18-19H,4-7,12-14H2,1-3H3.
What are the key properties of N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline?
N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline has a molecular weight of 290.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline is sourced from PubChem (CID 61432333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).