(6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine

C16H27N3 — CID 135292429

IUPAC(6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine
SMILESCCCCN(CCCC)[C@@H]1CC=c2nc[nH]c2=CC1
InChIInChI=1S/C16H27N3/c1-3-5-11-19(12-6-4-2)14-7-9-15-16(10-8-14)18-13-17-15/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,17,18)
InChIKeyWSSHIEXHXIDBCS-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.04
Rot. Bonds7

About (6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine

(6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine (PubChem CID 135292429) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is (6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine.

Molecular Properties

Compound Name(6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine
PubChem CID135292429
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name(6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine
SMILESCCCCN(CCCC)[C@@H]1CC=c2nc[nH]c2=CC1
InChIInChI=1S/C16H27N3/c1-3-5-11-19(12-6-4-2)14-7-9-15-16(10-8-14)18-13-17-15/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,17,18)
InChIKeyWSSHIEXHXIDBCS-UHFFFAOYSA-N
XLogP2.04
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine?
The IUPAC name of (6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine (CID 135292429) is (6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine.
What is the SMILES notation for (6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine?
The canonical SMILES for (6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine is CCCCN(CCCC)[C@@H]1CC=c2nc[nH]c2=CC1.
What is the InChIKey of (6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine?
The InChIKey is WSSHIEXHXIDBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-3-5-11-19(12-6-4-2)14-7-9-15-16(10-8-14)18-13-17-15/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,17,18).
What are the key properties of (6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine?
(6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine has a molecular weight of 261.41 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N,N-dibutyl-1,5,6,7-tetrahydrocyclohepta[d]imidazol-6-amine is sourced from PubChem (CID 135292429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).