N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine

C21H30ClNO2 — CID 29226070

IUPACN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine
SMILESCCCOc1c(Cl)cc(CNC2C3CC4CC(C3)CC2C4)cc1OC
InChIInChI=1S/C21H30ClNO2/c1-3-4-25-21-18(22)10-15(11-19(21)24-2)12-23-20-16-6-13-5-14(8-16)9-17(20)7-13/h10-11,13-14,16-17,20,23H,3-9,12H2,1-2H3
InChIKeyGZBSLJIXQLCKAQ-UHFFFAOYSA-N
MW363.93 g/mol
LogP5.05
Rot. Bonds7

About N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine

N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine (PubChem CID 29226070) has the molecular formula C21H30ClNO2 and a molecular weight of 363.93 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine
PubChem CID29226070
Molecular FormulaC21H30ClNO2
Molecular Weight363.93 g/mol
Exact Mass363.20
IUPAC NameN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine
SMILESCCCOc1c(Cl)cc(CNC2C3CC4CC(C3)CC2C4)cc1OC
InChIInChI=1S/C21H30ClNO2/c1-3-4-25-21-18(22)10-15(11-19(21)24-2)12-23-20-16-6-13-5-14(8-16)9-17(20)7-13/h10-11,13-14,16-17,20,23H,3-9,12H2,1-2H3
InChIKeyGZBSLJIXQLCKAQ-UHFFFAOYSA-N
XLogP5.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.93
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine
CID 29225745
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine
CID 4721781
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]adamantan-2-amine
CID 4722276
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]cyclopropanamine
CID 29226592
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29226358
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 29241800
1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine
CID 43276494
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 2962391
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine
CID 29226114
1-(3-chloro-5-methoxy-4-propoxyphenyl)propan-2-amine
CID 54930877
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine (CID 29226070) is N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine is CCCOc1c(Cl)cc(CNC2C3CC4CC(C3)CC2C4)cc1OC.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine?
The InChIKey is GZBSLJIXQLCKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO2/c1-3-4-25-21-18(22)10-15(11-19(21)24-2)12-23-20-16-6-13-5-14(8-16)9-17(20)7-13/h10-11,13-14,16-17,20,23H,3-9,12H2,1-2H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine?
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine has a molecular weight of 363.93 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine is sourced from PubChem (CID 29226070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).