1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine

C16H25ClN2O2 — CID 65021924

IUPAC1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine
SMILESCOc1ccc(C(CN)N(C)CC2CCCOC2)cc1Cl
InChIInChI=1S/C16H25ClN2O2/c1-19(10-12-4-3-7-21-11-12)15(9-18)13-5-6-16(20-2)14(17)8-13/h5-6,8,12,15H,3-4,7,9-11,18H2,1-2H3
InChIKeyCTPKQTXCZQTXIZ-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.71
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine

1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine (PubChem CID 65021924) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine
PubChem CID65021924
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine
SMILESCOc1ccc(C(CN)N(C)CC2CCCOC2)cc1Cl
InChIInChI=1S/C16H25ClN2O2/c1-19(10-12-4-3-7-21-11-12)15(9-18)13-5-6-16(20-2)14(17)8-13/h5-6,8,12,15H,3-4,7,9-11,18H2,1-2H3
InChIKeyCTPKQTXCZQTXIZ-UHFFFAOYSA-N
XLogP2.71
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-6-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 104816344
N-methyl-N-(oxan-3-ylmethyl)-1-phenylethane-1,2-diamine
CID 63726928
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 65021918
1-(3-cyclopropylphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 79968542
1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine
CID 107397774
1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
CID 63631391
1-(3-bromo-4-methoxyphenyl)-N-(cyclohexylmethyl)-N-methylethane-1,2-diamine
CID 61444308
1-(4-chlorothiophen-2-yl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 79427953
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 78948262
1-(2-chloro-6-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
CID 104816340
1-(3-bromo-4-chlorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 83231113
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-[(3R)-oxan-3-yl]methanamine
CID 124548892

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine (CID 65021924) is 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine is COc1ccc(C(CN)N(C)CC2CCCOC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is CTPKQTXCZQTXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-19(10-12-4-3-7-21-11-12)15(9-18)13-5-6-16(20-2)14(17)8-13/h5-6,8,12,15H,3-4,7,9-11,18H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine?
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 312.84 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 65021924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).