(2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol

C33H49BrN2O2 — CID 159200419

IUPAC(2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol
SMILESBrCc1ccccc1.CC(C)C[C@H](CO)N(Cc1ccccc1)Cc1ccccc1.CC(C)C[C@H](N)CO
InChIInChI=1S/C20H27NO.C7H7Br.C6H15NO/c1-17(2)13-20(16-22)21(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19;8-6-7-4-2-1-3-5-7;1-5(2)3-6(7)4-8/h3-12,17,20,22H,13-16H2,1-2H3;1-5H,6H2;5-6,8H,3-4,7H2,1-2H3/t20-;;6-/m1.0/s1
InChIKeyKPFCYFFFHKHJLH-JAQYHBMOSA-N
MW585.67 g/mol
LogP7.03
Rot. Bonds12

About (2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol

(2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol (PubChem CID 159200419) has the molecular formula C33H49BrN2O2 and a molecular weight of 585.67 g/mol. Its IUPAC name is (2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol
PubChem CID159200419
Molecular FormulaC33H49BrN2O2
Molecular Weight585.67 g/mol
Exact Mass584.30
IUPAC Name(2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol
SMILESBrCc1ccccc1.CC(C)C[C@H](CO)N(Cc1ccccc1)Cc1ccccc1.CC(C)C[C@H](N)CO
InChIInChI=1S/C20H27NO.C7H7Br.C6H15NO/c1-17(2)13-20(16-22)21(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19;8-6-7-4-2-1-3-5-7;1-5(2)3-6(7)4-8/h3-12,17,20,22H,13-16H2,1-2H3;1-5H,6H2;5-6,8H,3-4,7H2,1-2H3/t20-;;6-/m1.0/s1
InChIKeyKPFCYFFFHKHJLH-JAQYHBMOSA-N
XLogP7.03
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(dibenzylamino)-4-methylpentan-1-ol;hydrobromide
CID 70098322
(2R)-2-(dibenzylamino)butane-1,4-diol
CID 122547944
2-amino-3-phenylpropan-1-ol;methanamine
CID 162684961
(2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol
CID 12990031
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
(2R)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
CID 101031219
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
3-[benzyl(propan-2-yl)amino]-2-methylpropan-1-ol
CID 58405259
N-benzyl-N-(2-bromoethyl)propan-2-amine
CID 61289329
3-butoxy-2-(dibenzylamino)propan-1-ol
CID 163833677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol?
The IUPAC name of (2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol (CID 159200419) is (2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol.
What is the SMILES notation for (2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol?
The canonical SMILES for (2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol is BrCc1ccccc1.CC(C)C[C@H](CO)N(Cc1ccccc1)Cc1ccccc1.CC(C)C[C@H](N)CO.
What is the InChIKey of (2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol?
The InChIKey is KPFCYFFFHKHJLH-JAQYHBMOSA-N. The full InChI is InChI=1S/C20H27NO.C7H7Br.C6H15NO/c1-17(2)13-20(16-22)21(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19;8-6-7-4-2-1-3-5-7;1-5(2)3-6(7)4-8/h3-12,17,20,22H,13-16H2,1-2H3;1-5H,6H2;5-6,8H,3-4,7H2,1-2H3/t20-;;6-/m1.0/s1.
What are the key properties of (2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol?
(2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol has a molecular weight of 585.67 g/mol, XLogP of 7.03, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylpentan-1-ol;bromomethylbenzene;(2R)-2-(dibenzylamino)-4-methylpentan-1-ol is sourced from PubChem (CID 159200419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).