(3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine

C16H21N3 — CID 135234673

IUPAC(3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine
SMILESC=N/C=C(\C)C(=C)NCCC1=CNC2C=CC=CC12
InChIInChI=1S/C16H21N3/c1-12(10-17-3)13(2)18-9-8-14-11-19-16-7-5-4-6-15(14)16/h4-7,10-11,15-16,18-19H,2-3,8-9H2,1H3/b12-10+
InChIKeyBUDQSCJUZAIWIM-ZRDIBKRKSA-N
MW255.36 g/mol
LogP2.68
Rot. Bonds6

About (3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine

(3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine (PubChem CID 135234673) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine
PubChem CID135234673
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name(3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine
SMILESC=N/C=C(\C)C(=C)NCCC1=CNC2C=CC=CC12
InChIInChI=1S/C16H21N3/c1-12(10-17-3)13(2)18-9-8-14-11-19-16-7-5-4-6-15(14)16/h4-7,10-11,15-16,18-19H,2-3,8-9H2,1H3/b12-10+
InChIKeyBUDQSCJUZAIWIM-ZRDIBKRKSA-N
XLogP2.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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N-[(2R)-1-(3a,7a-dihydro-1H-indol-3-yl)propan-2-yl]-2-fluoro-2-methylpropan-1-amine
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CID 174319044
N,N,2-trimethyl-17-azatetracyclo[8.7.0.03,7.011,16]heptadeca-1,3,5,8,10,12,14-heptaen-8-amine
CID 172037219
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CID 18335842
3-ethyl-3a,7a-dihydro-1H-indole
CID 20689517
4-(2,3-dimethyl-2,3-dihydro-1H-pyrrol-4-yl)-1,2,3,6-tetrahydropyridine
CID 58891497
2-(3a,4-dihydro-1H-indol-3-yl)ethanamine
CID 59102577
3-ethyl-3a,4-dihydro-1H-indole
CID 68241943
2-[(Z)-but-1-enyl]-4,5-bis(ethenyl)-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydropyridine
CID 68363326
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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine?
The IUPAC name of (3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine (CID 135234673) is (3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine?
The canonical SMILES for (3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine is C=N/C=C(\C)C(=C)NCCC1=CNC2C=CC=CC12.
What is the InChIKey of (3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine?
The InChIKey is BUDQSCJUZAIWIM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H21N3/c1-12(10-17-3)13(2)18-9-8-14-11-19-16-7-5-4-6-15(14)16/h4-7,10-11,15-16,18-19H,2-3,8-9H2,1H3/b12-10+.
What are the key properties of (3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine?
(3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine has a molecular weight of 255.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine is sourced from PubChem (CID 135234673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).