aniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine

C44H60N4 — CID 161079693

IUPACaniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine
SMILESC1=Cc2cccc3c(-c4ccccc4)c4ccccc4c(c23)C1.C1CCNCC1.CC(C)(C)N.CCN(CC)CC.Nc1ccccc1
InChIInChI=1S/C23H16.C6H7N.C6H15N.C5H11N.C4H11N/c1-2-8-16(9-3-1)22-19-13-5-4-12-18(19)20-14-6-10-17-11-7-15-21(22)23(17)20;7-6-4-2-1-3-5-6;1-4-7(5-2)6-3;1-2-4-6-5-3-1;1-4(2,3)5/h1-13,15H,14H2;1-5H,7H2;4-6H2,1-3H3;6H,1-5H2;5H2,1-3H3
InChIKeyUFTCVOIUSWOFPZ-UHFFFAOYSA-N
MW644.99 g/mol
LogP10.35
Rot. Bonds4

About aniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine

aniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine (PubChem CID 161079693) has the molecular formula C44H60N4 and a molecular weight of 644.99 g/mol. Its IUPAC name is aniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine.

Molecular Properties

Compound Nameaniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine
PubChem CID161079693
Molecular FormulaC44H60N4
Molecular Weight644.99 g/mol
Exact Mass644.48
IUPAC Nameaniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine
SMILESC1=Cc2cccc3c(-c4ccccc4)c4ccccc4c(c23)C1.C1CCNCC1.CC(C)(C)N.CCN(CC)CC.Nc1ccccc1
InChIInChI=1S/C23H16.C6H7N.C6H15N.C5H11N.C4H11N/c1-2-8-16(9-3-1)22-19-13-5-4-12-18(19)20-14-6-10-17-11-7-15-21(22)23(17)20;7-6-4-2-1-3-5-6;1-4-7(5-2)6-3;1-2-4-6-5-3-1;1-4(2,3)5/h1-13,15H,14H2;1-5H,7H2;4-6H2,1-3H3;6H,1-5H2;5H2,1-3H3
InChIKeyUFTCVOIUSWOFPZ-UHFFFAOYSA-N
XLogP10.35
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.99
LogP ≤ 510.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine?
The IUPAC name of aniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine (CID 161079693) is aniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine.
What is the SMILES notation for aniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine?
The canonical SMILES for aniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine is C1=Cc2cccc3c(-c4ccccc4)c4ccccc4c(c23)C1.C1CCNCC1.CC(C)(C)N.CCN(CC)CC.Nc1ccccc1.
What is the InChIKey of aniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine?
The InChIKey is UFTCVOIUSWOFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16.C6H7N.C6H15N.C5H11N.C4H11N/c1-2-8-16(9-3-1)22-19-13-5-4-12-18(19)20-14-6-10-17-11-7-15-21(22)23(17)20;7-6-4-2-1-3-5-6;1-4-7(5-2)6-3;1-2-4-6-5-3-1;1-4(2,3)5/h1-13,15H,14H2;1-5H,7H2;4-6H2,1-3H3;6H,1-5H2;5H2,1-3H3.
What are the key properties of aniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine?
aniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine has a molecular weight of 644.99 g/mol, XLogP of 10.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;N,N-diethylethanamine;2-methylpropan-2-amine;7-phenyl-1H-benzo[a]phenalene;piperidine is sourced from PubChem (CID 161079693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).