4-(4-chloro-3-methylphenyl)-4-methoxyazepane

C14H20ClNO — CID 71136268

IUPAC4-(4-chloro-3-methylphenyl)-4-methoxyazepane
SMILESCOC1(c2ccc(Cl)c(C)c2)CCCNCC1
InChIInChI=1S/C14H20ClNO/c1-11-10-12(4-5-13(11)15)14(17-2)6-3-8-16-9-7-14/h4-5,10,16H,3,6-9H2,1-2H3
InChIKeyBHZCPRWRWMTCQC-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.26
Rot. Bonds2

About 4-(4-chloro-3-methylphenyl)-4-methoxyazepane

4-(4-chloro-3-methylphenyl)-4-methoxyazepane (PubChem CID 71136268) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenyl)-4-methoxyazepane.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenyl)-4-methoxyazepane
PubChem CID71136268
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name4-(4-chloro-3-methylphenyl)-4-methoxyazepane
SMILESCOC1(c2ccc(Cl)c(C)c2)CCCNCC1
InChIInChI=1S/C14H20ClNO/c1-11-10-12(4-5-13(11)15)14(17-2)6-3-8-16-9-7-14/h4-5,10,16H,3,6-9H2,1-2H3
InChIKeyBHZCPRWRWMTCQC-UHFFFAOYSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenyl)-4-methoxyazepane?
The IUPAC name of 4-(4-chloro-3-methylphenyl)-4-methoxyazepane (CID 71136268) is 4-(4-chloro-3-methylphenyl)-4-methoxyazepane.
What is the SMILES notation for 4-(4-chloro-3-methylphenyl)-4-methoxyazepane?
The canonical SMILES for 4-(4-chloro-3-methylphenyl)-4-methoxyazepane is COC1(c2ccc(Cl)c(C)c2)CCCNCC1.
What is the InChIKey of 4-(4-chloro-3-methylphenyl)-4-methoxyazepane?
The InChIKey is BHZCPRWRWMTCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-11-10-12(4-5-13(11)15)14(17-2)6-3-8-16-9-7-14/h4-5,10,16H,3,6-9H2,1-2H3.
What are the key properties of 4-(4-chloro-3-methylphenyl)-4-methoxyazepane?
4-(4-chloro-3-methylphenyl)-4-methoxyazepane has a molecular weight of 253.77 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenyl)-4-methoxyazepane is sourced from PubChem (CID 71136268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).