(3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine

C18H26ClNO — CID 105016187

IUPAC(3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
SMILESCc1ccc(C(N)C2CCOC3(CCCCC3)C2)cc1Cl
InChIInChI=1S/C18H26ClNO/c1-13-5-6-14(11-16(13)19)17(20)15-7-10-21-18(12-15)8-3-2-4-9-18/h5-6,11,15,17H,2-4,7-10,12,20H2,1H3
InChIKeyCVGBAZSYCPETDA-UHFFFAOYSA-N
MW307.87 g/mol
LogP4.78
Rot. Bonds2

About (3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine

(3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 105016187) has the molecular formula C18H26ClNO and a molecular weight of 307.87 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
PubChem CID105016187
Molecular FormulaC18H26ClNO
Molecular Weight307.87 g/mol
Exact Mass307.17
IUPAC Name(3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
SMILESCc1ccc(C(N)C2CCOC3(CCCCC3)C2)cc1Cl
InChIInChI=1S/C18H26ClNO/c1-13-5-6-14(11-16(13)19)17(20)15-7-10-21-18(12-15)8-3-2-4-9-18/h5-6,11,15,17H,2-4,7-10,12,20H2,1H3
InChIKeyCVGBAZSYCPETDA-UHFFFAOYSA-N
XLogP4.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dichlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 81492336
(3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 103215917
(4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 107994506
(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010172
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79915576
(3-methoxy-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010165
1-(3-chloro-4-methylphenyl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010373
(2,5-dimethylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016729
(3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79914518
(S)-(3-chloro-4-methylphenyl)-cyclohexylmethanamine
CID 171224008
(4-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 79922225
(3,4-dimethylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79912699

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine (CID 105016187) is (3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine is Cc1ccc(C(N)C2CCOC3(CCCCC3)C2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is CVGBAZSYCPETDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO/c1-13-5-6-14(11-16(13)19)17(20)15-7-10-21-18(12-15)8-3-2-4-9-18/h5-6,11,15,17H,2-4,7-10,12,20H2,1H3.
What are the key properties of (3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
(3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 307.87 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 105016187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).