cis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid

C14H17Cl2NO2 — CID 154826562

IUPACcis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid
SMILESNC[C@@]1(c2ccc(Cl)c(Cl)c2)CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C14H17Cl2NO2/c15-11-4-3-10(6-12(11)16)14(8-17)5-1-2-9(7-14)13(18)19/h3-4,6,9H,1-2,5,7-8,17H2,(H,18,19)/t9-,14-/m1/s1
InChIKeyYIWKILUBTDACGY-YMTOWFKASA-N
MW302.20 g/mol
LogP3.46
Rot. Bonds3

About cis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 154826562) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is cis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid
PubChem CID154826562
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Namecis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid
SMILESNC[C@@]1(c2ccc(Cl)c(Cl)c2)CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C14H17Cl2NO2/c15-11-4-3-10(6-12(11)16)14(8-17)5-1-2-9(7-14)13(18)19/h3-4,6,9H,1-2,5,7-8,17H2,(H,18,19)/t9-,14-/m1/s1
InChIKeyYIWKILUBTDACGY-YMTOWFKASA-N
XLogP3.46
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid (CID 154826562) is cis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid is NC[C@@]1(c2ccc(Cl)c(Cl)c2)CCC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is YIWKILUBTDACGY-YMTOWFKASA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c15-11-4-3-10(6-12(11)16)14(8-17)5-1-2-9(7-14)13(18)19/h3-4,6,9H,1-2,5,7-8,17H2,(H,18,19)/t9-,14-/m1/s1.
What are the key properties of cis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 302.20 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(aminomethyl)-3-(3,4-dichlorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154826562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).