CID 114821592

C18H24BrNO — CID 114821592

IUPAC—
SMILESNC1CC2(CCC3(CCCC3)CC2)Oc2cc(Br)ccc21
InChIInChI=1S/C18H24BrNO/c19-13-3-4-14-15(20)12-18(21-16(14)11-13)9-7-17(8-10-18)5-1-2-6-17/h3-4,11,15H,1-2,5-10,12,20H2
InChIKeyBCQIDPVIKCPGMM-UHFFFAOYSA-N
MW350.30 g/mol
LogP5.10
Rot. Bonds

About CID 114821592

CID 114821592 (PubChem CID 114821592) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol.

Molecular Properties

Compound NameCID 114821592
PubChem CID114821592
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC Name—
SMILESNC1CC2(CCC3(CCCC3)CC2)Oc2cc(Br)ccc21
InChIInChI=1S/C18H24BrNO/c19-13-3-4-14-15(20)12-18(21-16(14)11-13)9-7-17(8-10-18)5-1-2-6-17/h3-4,11,15H,1-2,5-10,12,20H2
InChIKeyBCQIDPVIKCPGMM-UHFFFAOYSA-N
XLogP5.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.30
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-4',4'-dimethylspiro[3,4-dihydrochromene-2,1'-cycloheptane]-4-amine
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7-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 114709145
(4R)-7-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 104945391
(4R)-7-bromo-4'-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 104945573
(4S)-7-bromo-4'-tert-butylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 104945705
(4S)-7-bromo-4'-(trifluoromethyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 104945623
(4S)-7-bromo-4'-propylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 104945678
7-bromo-2',6'-dimethylspiro[3,4-dihydrochromene-2,4'-oxane]-4-amine
CID 114709220
(4R)-7-bromo-1'-methylspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-amine
CID 104945533
7-bromo-1'-propylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine
CID 114709337
7-chlorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine
CID 82388879
(4S)-7-bromo-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 97050676

Frequently Asked Questions

What is the IUPAC name of CID 114821592?
The IUPAC name of CID 114821592 (CID 114821592) is not available.
What is the SMILES notation for CID 114821592?
The canonical SMILES for CID 114821592 is NC1CC2(CCC3(CCCC3)CC2)Oc2cc(Br)ccc21.
What is the InChIKey of CID 114821592?
The InChIKey is BCQIDPVIKCPGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c19-13-3-4-14-15(20)12-18(21-16(14)11-13)9-7-17(8-10-18)5-1-2-6-17/h3-4,11,15H,1-2,5-10,12,20H2.
What are the key properties of CID 114821592?
CID 114821592 has a molecular weight of 350.30 g/mol, XLogP of 5.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 114821592 is sourced from PubChem (CID 114821592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).