1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol

C16H29N3O — CID 167055835

IUPAC1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol
SMILESCCN(C/C(C)=C(\C)NC1=CC=CCC1)CC(O)CN
InChIInChI=1S/C16H29N3O/c1-4-19(12-16(20)10-17)11-13(2)14(3)18-15-8-6-5-7-9-15/h5-6,8,16,18,20H,4,7,9-12,17H2,1-3H3/b14-13+
InChIKeyCYCYFSRROCECIF-BUHFOSPRSA-N
MW279.43 g/mol
LogP1.75
Rot. Bonds8

About 1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol

1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol (PubChem CID 167055835) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol
PubChem CID167055835
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol
SMILESCCN(C/C(C)=C(\C)NC1=CC=CCC1)CC(O)CN
InChIInChI=1S/C16H29N3O/c1-4-19(12-16(20)10-17)11-13(2)14(3)18-15-8-6-5-7-9-15/h5-6,8,16,18,20H,4,7,9-12,17H2,1-3H3/b14-13+
InChIKeyCYCYFSRROCECIF-BUHFOSPRSA-N
XLogP1.75
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol?
The IUPAC name of 1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol (CID 167055835) is 1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol?
The canonical SMILES for 1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol is CCN(C/C(C)=C(\C)NC1=CC=CCC1)CC(O)CN.
What is the InChIKey of 1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol?
The InChIKey is CYCYFSRROCECIF-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H29N3O/c1-4-19(12-16(20)10-17)11-13(2)14(3)18-15-8-6-5-7-9-15/h5-6,8,16,18,20H,4,7,9-12,17H2,1-3H3/b14-13+.
What are the key properties of 1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol?
1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol has a molecular weight of 279.43 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[[(E)-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylbut-2-enyl]-ethylamino]propan-2-ol is sourced from PubChem (CID 167055835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).