1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine

C10H17NO — CID 57009658

IUPAC1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine
SMILESCCC(N)C=C1C=CCCCO1
InChIInChI=1S/C10H17NO/c1-2-9(11)8-10-6-4-3-5-7-12-10/h4,6,8-9H,2-3,5,7,11H2,1H3
InChIKeyVRFPUAKSYROXNH-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.97
Rot. Bonds2

About 1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine

1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine (PubChem CID 57009658) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine
PubChem CID57009658
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine
SMILESCCC(N)C=C1C=CCCCO1
InChIInChI=1S/C10H17NO/c1-2-9(11)8-10-6-4-3-5-7-12-10/h4,6,8-9H,2-3,5,7,11H2,1H3
InChIKeyVRFPUAKSYROXNH-UHFFFAOYSA-N
XLogP1.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3Z,5Z)-5-(3,3,3-trifluoropropoxy)octa-3,5-dien-2-amine
CID 163869876
5-Amino-3-ethoxycyclopentadiene
CID 129735658
(3Z,5E)-5-fluoro-7-propan-2-yloxyhepta-3,5-dien-2-amine
CID 145312320
4-Methoxycyclohexa-2,4-dien-1-amine
CID 15267074
4-Ethoxycyclohexa-2,4-dien-1-amine
CID 67819232
4-Cyclopentyloxycyclohexa-2,4-dien-1-amine
CID 68200170
2,4-Dimethyl-3-(2-methylbutoxy)cyclohexa-2,4-dien-1-amine
CID 70892512
4-(Cyclopropylmethoxy)cyclohexa-2,4-dien-1-amine
CID 89073628
3-Cyclopentyloxycyclohexa-2,4-dien-1-amine
CID 89073728
4-Butoxycyclohexa-2,4-dien-1-amine
CID 89073852
3-(Cyclopropylmethoxy)cyclohexa-2,4-dien-1-amine
CID 89074010
(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-3,5-dien-2-amine
CID 89153797

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine?
The IUPAC name of 1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine (CID 57009658) is 1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine is CCC(N)C=C1C=CCCCO1.
What is the InChIKey of 1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine?
The InChIKey is VRFPUAKSYROXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-2-9(11)8-10-6-4-3-5-7-12-10/h4,6,8-9H,2-3,5,7,11H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine?
1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine has a molecular weight of 167.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-oxepin-7-ylidene)butan-2-amine is sourced from PubChem (CID 57009658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).