(2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine

C19H21Br2N5O — CID 167949791

IUPAC(2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine
SMILESCC[C@@H](COC)NC(c1cccc(Br)c1)c1nnnn1-c1cccc(Br)c1
InChIInChI=1S/C19H21Br2N5O/c1-3-16(12-27-2)22-18(13-6-4-7-14(20)10-13)19-23-24-25-26(19)17-9-5-8-15(21)11-17/h4-11,16,18,22H,3,12H2,1-2H3/t16-,18?/m0/s1
InChIKeyMMGIAHABUKCXEL-ATNAJCNCSA-N
MW495.22 g/mol
LogP4.29
Rot. Bonds8

About (2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine

(2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine (PubChem CID 167949791) has the molecular formula C19H21Br2N5O and a molecular weight of 495.22 g/mol. Its IUPAC name is (2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine
PubChem CID167949791
Molecular FormulaC19H21Br2N5O
Molecular Weight495.22 g/mol
Exact Mass493.01
IUPAC Name(2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine
SMILESCC[C@@H](COC)NC(c1cccc(Br)c1)c1nnnn1-c1cccc(Br)c1
InChIInChI=1S/C19H21Br2N5O/c1-3-16(12-27-2)22-18(13-6-4-7-14(20)10-13)19-23-24-25-26(19)17-9-5-8-15(21)11-17/h4-11,16,18,22H,3,12H2,1-2H3/t16-,18?/m0/s1
InChIKeyMMGIAHABUKCXEL-ATNAJCNCSA-N
XLogP4.29
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.22
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine?
The IUPAC name of (2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine (CID 167949791) is (2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine.
What is the SMILES notation for (2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine?
The canonical SMILES for (2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine is CC[C@@H](COC)NC(c1cccc(Br)c1)c1nnnn1-c1cccc(Br)c1.
What is the InChIKey of (2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine?
The InChIKey is MMGIAHABUKCXEL-ATNAJCNCSA-N. The full InChI is InChI=1S/C19H21Br2N5O/c1-3-16(12-27-2)22-18(13-6-4-7-14(20)10-13)19-23-24-25-26(19)17-9-5-8-15(21)11-17/h4-11,16,18,22H,3,12H2,1-2H3/t16-,18?/m0/s1.
What are the key properties of (2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine?
(2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine has a molecular weight of 495.22 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-bromophenyl)-[1-(3-bromophenyl)tetrazol-5-yl]methyl]-1-methoxybutan-2-amine is sourced from PubChem (CID 167949791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).