3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine

C22H27ClFNO — CID 18435042

IUPAC3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine
SMILESCc1cccc(C)c1C(CNCC1CC1)COCc1c(F)cccc1Cl
InChIInChI=1S/C22H27ClFNO/c1-15-5-3-6-16(2)22(15)18(12-25-11-17-9-10-17)13-26-14-19-20(23)7-4-8-21(19)24/h3-8,17-18,25H,9-14H2,1-2H3
InChIKeyCDGVENBBORLHEP-UHFFFAOYSA-N
MW375.92 g/mol
LogP5.40
Rot. Bonds9

About 3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine

3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine (PubChem CID 18435042) has the molecular formula C22H27ClFNO and a molecular weight of 375.92 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine
PubChem CID18435042
Molecular FormulaC22H27ClFNO
Molecular Weight375.92 g/mol
Exact Mass375.18
IUPAC Name3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine
SMILESCc1cccc(C)c1C(CNCC1CC1)COCc1c(F)cccc1Cl
InChIInChI=1S/C22H27ClFNO/c1-15-5-3-6-16(2)22(15)18(12-25-11-17-9-10-17)13-26-14-19-20(23)7-4-8-21(19)24/h3-8,17-18,25H,9-14H2,1-2H3
InChIKeyCDGVENBBORLHEP-UHFFFAOYSA-N
XLogP5.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.92
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine (CID 18435042) is 3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine is Cc1cccc(C)c1C(CNCC1CC1)COCc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine?
The InChIKey is CDGVENBBORLHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFNO/c1-15-5-3-6-16(2)22(15)18(12-25-11-17-9-10-17)13-26-14-19-20(23)7-4-8-21(19)24/h3-8,17-18,25H,9-14H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine?
3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine has a molecular weight of 375.92 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine is sourced from PubChem (CID 18435042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).