(4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine

C16H21BrClNO2 — CID 105012080

IUPAC(4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1ccc(Br)cc1Cl)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H21BrClNO2/c17-12-1-2-13(14(18)9-12)15(19)11-3-6-21-16(10-11)4-7-20-8-5-16/h1-2,9,11,15H,3-8,10,19H2
InChIKeySOUIYCGDCSPXHG-UHFFFAOYSA-N
MW374.71 g/mol
LogP4.08
Rot. Bonds2

About (4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine

(4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 105012080) has the molecular formula C16H21BrClNO2 and a molecular weight of 374.71 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
PubChem CID105012080
Molecular FormulaC16H21BrClNO2
Molecular Weight374.71 g/mol
Exact Mass373.04
IUPAC Name(4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1ccc(Br)cc1Cl)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H21BrClNO2/c17-12-1-2-13(14(18)9-12)15(19)11-3-6-21-16(10-11)4-7-20-8-5-16/h1-2,9,11,15H,3-8,10,19H2
InChIKeySOUIYCGDCSPXHG-UHFFFAOYSA-N
XLogP4.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.71
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016683
(4-bromothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
CID 79914594
(2-amino-5-bromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 82697881
(2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79909221
1-(4-bromo-2-chlorophenyl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016652
(S)-(4-bromo-2-chlorophenyl)-cyclopropylmethanamine
CID 130618338
(2,6-dimethyl-3-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
CID 105167540
(5-bromo-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79906542
(2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107994562
(4-bromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79900364
(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257309
(2,3-dichlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79902767

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine (CID 105012080) is (4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine is NC(c1ccc(Br)cc1Cl)C1CCOC2(CCOCC2)C1.
What is the InChIKey of (4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is SOUIYCGDCSPXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO2/c17-12-1-2-13(14(18)9-12)15(19)11-3-6-21-16(10-11)4-7-20-8-5-16/h1-2,9,11,15H,3-8,10,19H2.
What are the key properties of (4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine?
(4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 374.71 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 105012080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).