(2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide

C19H25BrN2O — CID 9358485

IUPAC(2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide
SMILESC[C@H](NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H25BrN2O/c1-12(18(23)21-17-4-2-16(20)3-5-17)22-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15,22H,6-11H2,1H3,(H,21,23)/t12-,13?,14?,15?,19?/m0/s1
InChIKeyBBHNCIUZEDPNJT-UHSVVUDUSA-N
MW377.33 g/mol
LogP4.33
Rot. Bonds4

About (2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide

(2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide (PubChem CID 9358485) has the molecular formula C19H25BrN2O and a molecular weight of 377.33 g/mol. Its IUPAC name is (2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide
PubChem CID9358485
Molecular FormulaC19H25BrN2O
Molecular Weight377.33 g/mol
Exact Mass376.12
IUPAC Name(2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide
SMILESC[C@H](NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H25BrN2O/c1-12(18(23)21-17-4-2-16(20)3-5-17)22-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15,22H,6-11H2,1H3,(H,21,23)/t12-,13?,14?,15?,19?/m0/s1
InChIKeyBBHNCIUZEDPNJT-UHSVVUDUSA-N
XLogP4.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-adamantylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 84990626
4-[[(2R)-2-(1-adamantylamino)propanoyl]amino]benzamide
CID 9358575
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873763
N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 5229641
(2R)-2-(1-adamantylamino)-N-(3-cyanophenyl)propanamide
CID 9358498
N-[(2R)-1-(4-iodoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 29404544
1-(1-adamantyl)-3-(4-bromophenyl)thiourea
CID 19651523
(2R)-2-(1-adamantylamino)-N-(2-methoxyphenyl)propanamide
CID 9358506
N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9038662
N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9260626
N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787547
(2R)-2-(1-adamantylamino)propanamide
CID 9358538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide?
The IUPAC name of (2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide (CID 9358485) is (2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide.
What is the SMILES notation for (2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide?
The canonical SMILES for (2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide is C[C@H](NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide?
The InChIKey is BBHNCIUZEDPNJT-UHSVVUDUSA-N. The full InChI is InChI=1S/C19H25BrN2O/c1-12(18(23)21-17-4-2-16(20)3-5-17)22-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15,22H,6-11H2,1H3,(H,21,23)/t12-,13?,14?,15?,19?/m0/s1.
What are the key properties of (2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide?
(2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide has a molecular weight of 377.33 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide is sourced from PubChem (CID 9358485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).