N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine

C22H25BrN2 — CID 134850253

IUPACN-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine
SMILESBrc1ccc(NC(c2ccccc2)C23CC4CC(CC(C4)C2)C3)nc1
InChIInChI=1S/C22H25BrN2/c23-19-6-7-20(24-14-19)25-21(18-4-2-1-3-5-18)22-11-15-8-16(12-22)10-17(9-15)13-22/h1-7,14-17,21H,8-13H2,(H,24,25)
InChIKeyXNURKWMQTMGUBM-UHFFFAOYSA-N
MW397.36 g/mol
LogP6.21
Rot. Bonds4

About N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine

N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine (PubChem CID 134850253) has the molecular formula C22H25BrN2 and a molecular weight of 397.36 g/mol. Its IUPAC name is N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine.

Molecular Properties

Compound NameN-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine
PubChem CID134850253
Molecular FormulaC22H25BrN2
Molecular Weight397.36 g/mol
Exact Mass396.12
IUPAC NameN-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine
SMILESBrc1ccc(NC(c2ccccc2)C23CC4CC(CC(C4)C2)C3)nc1
InChIInChI=1S/C22H25BrN2/c23-19-6-7-20(24-14-19)25-21(18-4-2-1-3-5-18)22-11-15-8-16(12-22)10-17(9-15)13-22/h1-7,14-17,21H,8-13H2,(H,24,25)
InChIKeyXNURKWMQTMGUBM-UHFFFAOYSA-N
XLogP6.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-
CID 2429552
1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea
CID 3003667
PETT deriv. 6
CID 492697
Thiourea, N-(3-bromo-2-pyridinyl)-N'-(2-phenylethyl)-
CID 3001118
1-(5-bromo-2-pyridyl)-3-[(1R)-1-cyclohexylethyl]thiourea
CID 3002352
2-(1,2-Diphenylethylamino)-pyridine
CID 3057340
1-(5-bromo-2-pyridyl)-3-[(1R)-1-phenylethyl]thiourea
CID 3002360
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(3-bromoanilino)pyrimidine-5-carbonitrile
CID 58324879
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-bromophenyl)methylamino]pyrimidine-5-carbonitrile
CID 58325385
1-(5-bromo-2-pyridyl)-3-[(1S)-1-cyclohexylethyl]thiourea
CID 3002343
5-bromo-N-(naphthalen-1-ylmethyl)pyridin-2-amine
CID 975433
5-bromo-N-[4-(diethylamino)benzyl]-2-pyridinamine
CID 975753

Frequently Asked Questions

What is the IUPAC name of N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine?
The IUPAC name of N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine (CID 134850253) is N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine.
What is the SMILES notation for N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine?
The canonical SMILES for N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine is Brc1ccc(NC(c2ccccc2)C23CC4CC(CC(C4)C2)C3)nc1.
What is the InChIKey of N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine?
The InChIKey is XNURKWMQTMGUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2/c23-19-6-7-20(24-14-19)25-21(18-4-2-1-3-5-18)22-11-15-8-16(12-22)10-17(9-15)13-22/h1-7,14-17,21H,8-13H2,(H,24,25).
What are the key properties of N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine?
N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine has a molecular weight of 397.36 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-adamantyl(phenyl)methyl]-5-bromopyridin-2-amine is sourced from PubChem (CID 134850253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).