(3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine

C13H24N2 — CID 139423607

IUPAC(3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine
SMILESC/C=C(/C)CC1=CC[C@@](C)(N)CN(C)C1
InChIInChI=1S/C13H24N2/c1-5-11(2)8-12-6-7-13(3,14)10-15(4)9-12/h5-6H,7-10,14H2,1-4H3/b11-5-/t13-/m1/s1
InChIKeyQTZUXAZIFRNDSY-ZRVMKQEGSA-N
MW208.35 g/mol
LogP2.32
Rot. Bonds2

About (3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine

(3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine (PubChem CID 139423607) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine
PubChem CID139423607
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name(3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine
SMILESC/C=C(/C)CC1=CC[C@@](C)(N)CN(C)C1
InChIInChI=1S/C13H24N2/c1-5-11(2)8-12-6-7-13(3,14)10-15(4)9-12/h5-6H,7-10,14H2,1-4H3/b11-5-/t13-/m1/s1
InChIKeyQTZUXAZIFRNDSY-ZRVMKQEGSA-N
XLogP2.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine?
The IUPAC name of (3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine (CID 139423607) is (3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine.
What is the SMILES notation for (3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine?
The canonical SMILES for (3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine is C/C=C(/C)CC1=CC[C@@](C)(N)CN(C)C1.
What is the InChIKey of (3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine?
The InChIKey is QTZUXAZIFRNDSY-ZRVMKQEGSA-N. The full InChI is InChI=1S/C13H24N2/c1-5-11(2)8-12-6-7-13(3,14)10-15(4)9-12/h5-6H,7-10,14H2,1-4H3/b11-5-/t13-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine?
(3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine has a molecular weight of 208.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-6-[(Z)-2-methylbut-2-enyl]-4,7-dihydro-2H-azepin-3-amine is sourced from PubChem (CID 139423607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).