(4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine

C15H27N3O — CID 135316036

IUPAC(4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine
SMILESCCN[C@]1(C2CCN(CCOC)C2)C=CC(N)=CC1
InChIInChI=1S/C15H27N3O/c1-3-17-15(7-4-14(16)5-8-15)13-6-9-18(12-13)10-11-19-2/h4-5,7,13,17H,3,6,8-12,16H2,1-2H3/t13?,15-/m1/s1
InChIKeyJZZXHPOGFGLRCH-AWKYBWMHSA-N
MW265.40 g/mol
LogP1.11
Rot. Bonds6

About (4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine

(4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine (PubChem CID 135316036) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is (4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name(4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine
PubChem CID135316036
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name(4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine
SMILESCCN[C@]1(C2CCN(CCOC)C2)C=CC(N)=CC1
InChIInChI=1S/C15H27N3O/c1-3-17-15(7-4-14(16)5-8-15)13-6-9-18(12-13)10-11-19-2/h4-5,7,13,17H,3,6,8-12,16H2,1-2H3/t13?,15-/m1/s1
InChIKeyJZZXHPOGFGLRCH-AWKYBWMHSA-N
XLogP1.11
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of (4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine (CID 135316036) is (4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for (4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for (4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine is CCN[C@]1(C2CCN(CCOC)C2)C=CC(N)=CC1.
What is the InChIKey of (4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is JZZXHPOGFGLRCH-AWKYBWMHSA-N. The full InChI is InChI=1S/C15H27N3O/c1-3-17-15(7-4-14(16)5-8-15)13-6-9-18(12-13)10-11-19-2/h4-5,7,13,17H,3,6,8-12,16H2,1-2H3/t13?,15-/m1/s1.
What are the key properties of (4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine?
(4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 265.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-N-ethyl-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 135316036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).