1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine

C10H16BrNO — CID 167035135

IUPAC1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine
SMILESCOCCC(N)[C@@H]1C=C(Br)C=CC1
InChIInChI=1S/C10H16BrNO/c1-13-6-5-10(12)8-3-2-4-9(11)7-8/h2,4,7-8,10H,3,5-6,12H2,1H3/t8-,10?/m0/s1
InChIKeyNTFYYDHDYVNDGF-PEHGTWAWSA-N
MW246.15 g/mol
LogP2.21
Rot. Bonds4

About 1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine

1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine (PubChem CID 167035135) has the molecular formula C10H16BrNO and a molecular weight of 246.15 g/mol. Its IUPAC name is 1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine.

Molecular Properties

Compound Name1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine
PubChem CID167035135
Molecular FormulaC10H16BrNO
Molecular Weight246.15 g/mol
Exact Mass245.04
IUPAC Name1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine
SMILESCOCCC(N)[C@@H]1C=C(Br)C=CC1
InChIInChI=1S/C10H16BrNO/c1-13-6-5-10(12)8-3-2-4-9(11)7-8/h2,4,7-8,10H,3,5-6,12H2,1H3/t8-,10?/m0/s1
InChIKeyNTFYYDHDYVNDGF-PEHGTWAWSA-N
XLogP2.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine?
The IUPAC name of 1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine (CID 167035135) is 1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine.
What is the SMILES notation for 1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine?
The canonical SMILES for 1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine is COCCC(N)[C@@H]1C=C(Br)C=CC1.
What is the InChIKey of 1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine?
The InChIKey is NTFYYDHDYVNDGF-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H16BrNO/c1-13-6-5-10(12)8-3-2-4-9(11)7-8/h2,4,7-8,10H,3,5-6,12H2,1H3/t8-,10?/m0/s1.
What are the key properties of 1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine?
1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine has a molecular weight of 246.15 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-bromocyclohexa-2,4-dien-1-yl]-3-methoxypropan-1-amine is sourced from PubChem (CID 167035135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).