N-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine

C17H26ClNO2 — CID 116766029

IUPACN-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Cl)c1)C1(OCC)CCOCC1
InChIInChI=1S/C17H26ClNO2/c1-3-10-19-16(14-6-5-7-15(18)13-14)17(21-4-2)8-11-20-12-9-17/h5-7,13,16,19H,3-4,8-12H2,1-2H3
InChIKeyWWASYIBRFZJZSR-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.97
Rot. Bonds7

About N-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine

N-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine (PubChem CID 116766029) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine
PubChem CID116766029
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC NameN-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Cl)c1)C1(OCC)CCOCC1
InChIInChI=1S/C17H26ClNO2/c1-3-10-19-16(14-6-5-7-15(18)13-14)17(21-4-2)8-11-20-12-9-17/h5-7,13,16,19H,3-4,8-12H2,1-2H3
InChIKeyWWASYIBRFZJZSR-UHFFFAOYSA-N
XLogP3.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethoxyoxan-4-yl)-(3-methylphenyl)methyl]propan-1-amine
CID 116766028
N-[(4-ethoxyoxan-4-yl)-phenylmethyl]propan-1-amine
CID 116765963
N-[(3-ethylphenyl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine
CID 116765233
1-(3-chlorophenyl)-1-(1-ethoxycycloheptyl)-N-methylmethanamine
CID 116770877
N-[(4-chlorophenyl)-(1-ethoxycyclohexyl)methyl]propan-1-amine
CID 116764229
[(3-chlorophenyl)-(4-methoxyoxan-4-yl)methyl]hydrazine
CID 105276690
N-[(1-ethoxycyclohexyl)-phenylmethyl]propan-1-amine
CID 116764179
N-[(4-chloro-2-fluorophenyl)-(1-ethoxycyclopentyl)methyl]propan-1-amine
CID 116762384
N-[2-(3-chlorophenyl)-1-(4-methoxyoxan-4-yl)ethyl]propan-1-amine
CID 116765198
2-(3-chlorophenyl)-1-(4-ethoxyoxan-4-yl)-N-ethylethanamine
CID 116765885
1-(4-ethoxyoxan-4-yl)-1-(3-methoxyphenyl)-N-methylmethanamine
CID 116765647
N-[3,4-dihydro-2H-pyran-6-yl-(4-ethoxyoxan-4-yl)methyl]propan-1-amine
CID 102648125

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine (CID 116766029) is N-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine is CCCNC(c1cccc(Cl)c1)C1(OCC)CCOCC1.
What is the InChIKey of N-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine?
The InChIKey is WWASYIBRFZJZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-3-10-19-16(14-6-5-7-15(18)13-14)17(21-4-2)8-11-20-12-9-17/h5-7,13,16,19H,3-4,8-12H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine?
N-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine has a molecular weight of 311.85 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-(4-ethoxyoxan-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 116766029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).