3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine

C15H26Br2N2 — CID 140656679

IUPAC3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine
SMILESNCCCN1C2CC(Br)CCC2C2CCC(Br)CC21
InChIInChI=1S/C15H26Br2N2/c16-10-2-4-12-13-5-3-11(17)9-15(13)19(7-1-6-18)14(12)8-10/h10-15H,1-9,18H2
InChIKeyMOFCTQLIIWOVQX-UHFFFAOYSA-N
MW394.20 g/mol
LogP3.52
Rot. Bonds3

About 3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine

3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine (PubChem CID 140656679) has the molecular formula C15H26Br2N2 and a molecular weight of 394.20 g/mol. Its IUPAC name is 3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine
PubChem CID140656679
Molecular FormulaC15H26Br2N2
Molecular Weight394.20 g/mol
Exact Mass392.05
IUPAC Name3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine
SMILESNCCCN1C2CC(Br)CCC2C2CCC(Br)CC21
InChIInChI=1S/C15H26Br2N2/c16-10-2-4-12-13-5-3-11(17)9-15(13)19(7-1-6-18)14(12)8-10/h10-15H,1-9,18H2
InChIKeyMOFCTQLIIWOVQX-UHFFFAOYSA-N
XLogP3.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine?
The IUPAC name of 3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine (CID 140656679) is 3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine.
What is the SMILES notation for 3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine?
The canonical SMILES for 3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine is NCCCN1C2CC(Br)CCC2C2CCC(Br)CC21.
What is the InChIKey of 3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine?
The InChIKey is MOFCTQLIIWOVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26Br2N2/c16-10-2-4-12-13-5-3-11(17)9-15(13)19(7-1-6-18)14(12)8-10/h10-15H,1-9,18H2.
What are the key properties of 3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine?
3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine has a molecular weight of 394.20 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-dibromo-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)propan-1-amine is sourced from PubChem (CID 140656679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).