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

C25H29ClFNO2 — CID 4721781

IUPACN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine
SMILESCOc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C25H29ClFNO2/c1-29-23-12-17(11-21(26)25(23)30-14-18-4-2-3-5-22(18)27)13-28-24-19-7-15-6-16(9-19)10-20(24)8-15/h2-5,11-12,15-16,19-20,24,28H,6-10,13-14H2,1H3
InChIKeyLMVPVBXAYWCOTD-UHFFFAOYSA-N
MW429.96 g/mol
LogP5.98
Rot. Bonds7

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

N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine (PubChem CID 4721781) has the molecular formula C25H29ClFNO2 and a molecular weight of 429.96 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine
PubChem CID4721781
Molecular FormulaC25H29ClFNO2
Molecular Weight429.96 g/mol
Exact Mass429.19
IUPAC NameN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine
SMILESCOc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C25H29ClFNO2/c1-29-23-12-17(11-21(26)25(23)30-14-18-4-2-3-5-22(18)27)13-28-24-19-7-15-6-16(9-19)10-20(24)8-15/h2-5,11-12,15-16,19-20,24,28H,6-10,13-14H2,1H3
InChIKeyLMVPVBXAYWCOTD-UHFFFAOYSA-N
XLogP5.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.96
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine with MolForge

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Related Compounds

N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]adamantan-2-amine
CID 29226070
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288950
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291337
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289921
3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5190923
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215546
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720921
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293113
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine
CID 4721701
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine
CID 66529624
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720875
N-[(2-methoxyphenyl)methyl]adamantan-2-amine
CID 784414

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine?
The IUPAC name of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine (CID 4721781) is N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine?
The canonical SMILES for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine is COc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine?
The InChIKey is LMVPVBXAYWCOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFNO2/c1-29-23-12-17(11-21(26)25(23)30-14-18-4-2-3-5-22(18)27)13-28-24-19-7-15-6-16(9-19)10-20(24)8-15/h2-5,11-12,15-16,19-20,24,28H,6-10,13-14H2,1H3.
What are the key properties of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine?
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine has a molecular weight of 429.96 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine is sourced from PubChem (CID 4721781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).