N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide

C19H24BrN3O — CID 175363676

IUPACN-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide
SMILESCC[C@H](/N=C(\NN)c1ccc(Br)cc1)[C@H](C)OCc1ccccc1
InChIInChI=1S/C19H24BrN3O/c1-3-18(14(2)24-13-15-7-5-4-6-8-15)22-19(23-21)16-9-11-17(20)12-10-16/h4-12,14,18H,3,13,21H2,1-2H3,(H,22,23)/t14-,18-/m0/s1
InChIKeySMLYOKZWCOHBNQ-KSSFIOAISA-N
MW390.33 g/mol
LogP4.04
Rot. Bonds7

About N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide

N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide (PubChem CID 175363676) has the molecular formula C19H24BrN3O and a molecular weight of 390.33 g/mol. Its IUPAC name is N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide
PubChem CID175363676
Molecular FormulaC19H24BrN3O
Molecular Weight390.33 g/mol
Exact Mass389.11
IUPAC NameN-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide
SMILESCC[C@H](/N=C(\NN)c1ccc(Br)cc1)[C@H](C)OCc1ccccc1
InChIInChI=1S/C19H24BrN3O/c1-3-18(14(2)24-13-15-7-5-4-6-8-15)22-19(23-21)16-9-11-17(20)12-10-16/h4-12,14,18H,3,13,21H2,1-2H3,(H,22,23)/t14-,18-/m0/s1
InChIKeySMLYOKZWCOHBNQ-KSSFIOAISA-N
XLogP4.04
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
2-[(4-bromophenyl)sulfonylamino]-3-phenylmethoxybutanamide
CID 6735066
1,3-diamino-1-(2-phenylmethoxypentan-3-yl)urea
CID 175075470
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
3-(4-bromophenyl)-1-(2-phenylmethoxypentan-3-yl)-1,2,4-triazole
CID 146221580
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
[(3S)-3-iodopentan-2-yl]oxymethylbenzene
CID 161266515
2-[(4-bromophenyl)methoxy]-1-phenylpropan-1-one
CID 82826900
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
benzyl 4-bromobenzoate
CID 603177
[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene
CID 57055398
4-bromo-N-phenylmethoxybenzamide
CID 41450559

Frequently Asked Questions

What is the IUPAC name of N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide?
The IUPAC name of N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide (CID 175363676) is N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide.
What is the SMILES notation for N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide?
The canonical SMILES for N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide is CC[C@H](/N=C(\NN)c1ccc(Br)cc1)[C@H](C)OCc1ccccc1.
What is the InChIKey of N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide?
The InChIKey is SMLYOKZWCOHBNQ-KSSFIOAISA-N. The full InChI is InChI=1S/C19H24BrN3O/c1-3-18(14(2)24-13-15-7-5-4-6-8-15)22-19(23-21)16-9-11-17(20)12-10-16/h4-12,14,18H,3,13,21H2,1-2H3,(H,22,23)/t14-,18-/m0/s1.
What are the key properties of N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide?
N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide has a molecular weight of 390.33 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-4-bromo-N'-[(2S,3S)-2-phenylmethoxypentan-3-yl]benzenecarboximidamide is sourced from PubChem (CID 175363676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).