1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine

C13H18ClNO2 — CID 54907396

IUPAC1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCC(NCC1COCCO1)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-10(11-3-2-4-12(14)7-11)15-8-13-9-16-5-6-17-13/h2-4,7,10,13,15H,5-6,8-9H2,1H3
InChIKeyRSRFKLQPDNYMBC-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.41
Rot. Bonds4

About 1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine

1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (PubChem CID 54907396) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
PubChem CID54907396
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCC(NCC1COCCO1)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-10(11-3-2-4-12(14)7-11)15-8-13-9-16-5-6-17-13/h2-4,7,10,13,15H,5-6,8-9H2,1H3
InChIKeyRSRFKLQPDNYMBC-UHFFFAOYSA-N
XLogP2.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907448
N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 54907826
(1R)-1-(3-chlorophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 81372258
3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
CID 54907263
1-(3-chlorophenyl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
CID 81102298
1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907301
N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 61024592
(1S)-1-(3-chlorophenyl)-N-(cyclopentylmethyl)ethanamine
CID 81366631
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370641
5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 61024867
N-[(3-chlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 60961630
1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907786

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (CID 54907396) is 1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is CC(NCC1COCCO1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The InChIKey is RSRFKLQPDNYMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10(11-3-2-4-12(14)7-11)15-8-13-9-16-5-6-17-13/h2-4,7,10,13,15H,5-6,8-9H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine has a molecular weight of 255.74 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is sourced from PubChem (CID 54907396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).