1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine

C16H22BrNO — CID 114620662

IUPAC1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine
SMILESCCC(N)Cc1cc(Br)ccc1OC1C=CCCC1
InChIInChI=1S/C16H22BrNO/c1-2-14(18)11-12-10-13(17)8-9-16(12)19-15-6-4-3-5-7-15/h4,6,8-10,14-15H,2-3,5,7,11,18H2,1H3
InChIKeyQPTCKVZXJTZDTM-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.22
Rot. Bonds5

About 1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine

1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine (PubChem CID 114620662) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine
PubChem CID114620662
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine
SMILESCCC(N)Cc1cc(Br)ccc1OC1C=CCCC1
InChIInChI=1S/C16H22BrNO/c1-2-14(18)11-12-10-13(17)8-9-16(12)19-15-6-4-3-5-7-15/h4,6,8-10,14-15H,2-3,5,7,11,18H2,1H3
InChIKeyQPTCKVZXJTZDTM-UHFFFAOYSA-N
XLogP4.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclohex-2-en-1-yloxy-4-methoxyphenyl)butan-2-amine
CID 114620675
1-(2-cyclohex-2-en-1-yloxy-3-fluorophenyl)butan-2-amine
CID 114620716
4-bromo-2-cyclohex-2-en-1-yloxy-1-methylbenzene
CID 107284123
1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine
CID 114620705
1-(5-bromo-2-pentoxyphenyl)butan-2-amine
CID 55197493
1-(5-bromo-2-hexoxyphenyl)butan-2-amine
CID 63421563
1-(2-cyclohex-2-en-1-yloxy-4-methoxyphenyl)propan-2-amine
CID 114620682
1-(2-cyclohexyloxyphenyl)butan-2-amine
CID 54930577
2-[2-(2-aminobutyl)-4-bromophenoxy]-N-(cyclopropylmethyl)acetamide
CID 60907106
1-(5-chloro-2-cyclohex-2-en-1-yloxyphenyl)ethanamine
CID 114619765
2-[2-(2-aminobutyl)-4-bromophenoxy]butanamide
CID 62900256
2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83049346

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine?
The IUPAC name of 1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine (CID 114620662) is 1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine?
The canonical SMILES for 1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine is CCC(N)Cc1cc(Br)ccc1OC1C=CCCC1.
What is the InChIKey of 1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine?
The InChIKey is QPTCKVZXJTZDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-2-14(18)11-12-10-13(17)8-9-16(12)19-15-6-4-3-5-7-15/h4,6,8-10,14-15H,2-3,5,7,11,18H2,1H3.
What are the key properties of 1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine?
1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine has a molecular weight of 324.26 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine is sourced from PubChem (CID 114620662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).